Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515499/Gau-17877.inp" -scrdir="/scratch/webmo-13362/515499/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17878. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------------------------------- C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O solvent) --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 Br 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.48278 B2 1.39377 B3 1.435 B4 1.37854 B5 1.40719 B6 1.40339 B7 1.43758 B8 1.08518 B9 1.0841 B10 1.0858 B11 1.08426 B12 1.08082 B13 1.09021 B14 1.52459 B15 1.40415 B16 1.39241 B17 1.39817 B18 1.39805 B19 1.39356 B20 1.08612 B21 1.08565 B22 1.08588 B23 1.08554 B24 1.08559 B25 1.97879 B26 1.09019 A1 135.6381 A2 125.64596 A3 119.80232 A4 120.18627 A5 121.38951 A6 118.65167 A7 118.89424 A8 120.51086 A9 119.39193 A10 119.80049 A11 120.01387 A12 109.64248 A13 104.26969 A14 120.88329 A15 119.85064 A16 120.08607 A17 120.12931 A18 120.11198 A19 120.14043 A20 120.23282 A21 119.93562 A22 119.68776 A23 120.29019 A24 118.50802 A25 108.06883 D1 -5.77218 D2 179.26682 D3 0.65113 D4 -0.24515 D5 -0.61541 D6 179.91171 D7 -179.94854 D8 -179.97962 D9 -179.71245 D10 178.64367 D11 174.92862 D12 -99.76269 D13 70.69246 D14 -179.49593 D15 0.8991 D16 -0.23012 D17 0.05437 D18 -179.64359 D19 -179.54369 D20 179.80135 D21 -179.24825 D22 179.981 D23 26.39942 D24 143.93155 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.482777 3 6 0 0.974508 0.000000 2.479236 4 6 0 2.388708 -0.117281 2.265916 5 6 0 3.248806 -0.087942 3.342827 6 6 0 2.742593 0.042759 4.649293 7 6 0 1.364562 0.150982 4.891842 8 6 0 0.489225 0.132856 3.825890 9 1 0 -0.579400 0.223281 3.991630 10 1 0 0.994786 0.250494 5.906060 11 1 0 3.433739 0.056424 5.486604 12 1 0 4.318090 -0.174364 3.185382 13 1 0 2.776026 -0.240256 1.264405 14 1 0 -1.022750 0.090763 1.849251 15 6 0 -0.250545 1.456151 -0.375790 16 6 0 0.735178 2.434173 -0.167295 17 6 0 0.479547 3.759636 -0.508754 18 6 0 -0.762491 4.119402 -1.040539 19 6 0 -1.749952 3.149155 -1.235678 20 6 0 -1.500155 1.819960 -0.899738 21 1 0 -2.264919 1.064837 -1.056530 22 1 0 -2.712348 3.425369 -1.655364 23 1 0 -0.960352 5.154354 -1.302970 24 1 0 1.247877 4.511496 -0.357815 25 1 0 1.703553 2.157856 0.238161 26 35 0 1.557525 -0.773143 -0.944439 27 1 0 -0.837755 -0.610195 -0.338131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482777 0.000000 3 C 2.663884 1.393770 0.000000 4 C 3.294549 2.516543 1.434999 0.000000 5 C 4.662292 3.744631 2.434329 1.378538 0.000000 6 C 5.398108 4.189328 2.799483 2.414815 1.407191 7 C 5.080841 3.675126 2.448593 2.831311 2.450899 8 C 3.859329 2.397325 1.437577 2.470652 2.810229 9 H 4.039638 2.584551 2.179867 3.450179 3.895249 10 H 5.994488 4.540680 3.436027 3.915216 3.430059 11 H 6.472756 5.274882 3.885263 3.390442 2.156576 12 H 5.368702 4.644908 3.421781 2.138034 1.084263 13 H 3.059863 2.794947 2.186094 1.080816 2.136951 14 H 2.115179 1.090210 2.096224 3.443099 4.528674 15 C 1.524587 2.374325 3.431078 4.052154 5.334584 16 C 2.548268 3.031241 3.603692 3.894174 5.000034 17 C 3.824089 4.281475 4.827829 5.135580 6.107973 18 C 4.316664 4.890602 5.689943 6.229942 7.280531 19 C 3.808728 4.513259 5.580362 6.329239 7.511929 20 C 2.524332 3.352477 4.566583 5.375642 6.647712 21 H 2.716614 3.565363 4.912169 5.838861 7.147335 22 H 4.672281 5.379397 6.513138 7.344901 8.535843 23 H 5.402534 5.937174 6.679531 7.193281 8.172032 24 H 4.694553 5.029769 5.336402 5.441603 6.233242 25 H 2.759557 3.017864 3.195350 3.123696 4.131630 26 Br 1.978788 2.985802 3.557978 3.380444 4.659461 27 H 1.090186 2.095204 3.405025 4.175415 5.524688 6 7 8 9 10 6 C 0.000000 7 C 1.403393 0.000000 8 C 2.400787 1.379420 0.000000 9 H 3.391276 2.143502 1.085176 0.000000 10 H 2.162740 1.084101 2.143954 2.478678 0.000000 11 H 1.085799 2.155035 3.381417 4.285800 2.482357 12 H 2.161566 3.426540 3.894206 4.979314 4.315893 13 H 3.396864 3.911981 3.453965 4.348737 4.995859 14 H 4.692584 3.867848 2.488963 2.191782 4.533615 15 C 6.017309 5.662153 4.466820 4.549997 6.516601 16 C 5.740043 5.586050 4.615417 4.890073 6.459217 17 C 6.748482 6.555309 5.651793 5.820708 7.330033 18 C 7.828079 7.447540 6.414161 6.366789 8.143199 19 C 8.029043 7.499049 6.303288 6.103743 8.181701 20 C 7.207711 6.673417 5.397732 5.227108 7.416659 21 H 7.660041 7.027901 5.682598 5.388238 7.730879 22 H 8.997062 8.379064 7.150863 6.833109 8.999878 23 H 8.675808 8.295460 7.322699 7.245233 8.935352 24 H 6.875676 6.825438 6.103395 6.375375 7.579995 25 H 5.001132 5.079292 4.294999 4.800311 6.022081 26 Br 5.775805 5.912142 4.971734 5.470292 6.949377 27 H 6.174111 5.725575 4.433066 4.416816 6.564215 11 12 13 14 15 11 H 0.000000 12 H 2.476078 0.000000 13 H 4.283407 2.464235 0.000000 14 H 5.752548 5.511815 3.857760 0.000000 15 C 7.064053 6.017719 3.837729 2.722387 0.000000 16 C 6.700933 5.557172 3.656144 3.556450 1.404153 17 C 7.641031 6.622493 4.941360 4.612777 2.420074 18 C 8.758980 7.880808 6.069636 4.964731 2.792291 19 C 9.034640 8.210522 6.182474 4.404472 2.419482 20 C 8.260675 7.383597 5.216678 3.282526 1.402999 21 H 8.735228 7.928773 5.700976 3.306866 2.161999 22 H 10.006592 9.263798 7.216931 5.124125 3.402294 23 H 9.560087 8.740852 7.046542 5.964926 3.878170 24 H 7.667001 6.628555 5.248427 5.437809 3.403047 25 H 5.912336 4.578337 2.820339 3.781694 2.165138 26 Br 6.750309 5.003466 2.578314 3.899854 2.926129 27 H 7.253798 6.260018 3.970440 2.304389 2.148492 16 17 18 19 20 16 C 0.000000 17 C 1.392406 0.000000 18 C 2.417760 1.398172 0.000000 19 C 2.797948 2.423173 1.398048 0.000000 20 C 2.431140 2.799005 2.418968 1.393561 0.000000 21 H 3.415611 3.885112 3.404103 2.154453 1.086121 22 H 3.883588 3.408026 2.159082 1.085650 2.148887 23 H 3.400584 2.156230 1.085885 2.156112 3.401789 24 H 2.148123 1.085545 2.159034 3.407872 3.884550 25 H 1.085585 2.149831 3.400604 3.883499 3.416538 26 Br 3.401041 4.679524 5.415599 5.138934 4.009438 27 H 3.430959 4.567255 4.782064 3.971197 2.580665 21 22 23 24 25 21 H 0.000000 22 H 2.476066 0.000000 23 H 4.299626 2.486577 0.000000 24 H 4.970654 4.306586 2.486535 0.000000 25 H 4.315053 4.969125 4.295402 2.470314 0.000000 26 Br 4.242855 6.030318 6.450076 5.326108 3.163956 27 H 2.314871 4.640579 5.846022 5.530097 3.801640 26 27 26 Br 0.000000 27 H 2.476193 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660416 0.631109 -0.937507 2 6 0 0.524791 -0.224952 -1.184633 3 6 0 1.740870 -0.452546 -0.542801 4 6 0 2.228433 0.261323 0.602579 5 6 0 3.447259 -0.075087 1.151813 6 6 0 4.218792 -1.105961 0.584166 7 6 0 3.773963 -1.817147 -0.540935 8 6 0 2.552634 -1.500737 -1.098644 9 1 0 2.187092 -2.044114 -1.963934 10 1 0 4.383716 -2.607711 -0.963411 11 1 0 5.179927 -1.352811 1.024898 12 1 0 3.818038 0.460796 2.018403 13 1 0 1.646224 1.068040 1.024957 14 1 0 0.339309 -0.868100 -2.045165 15 6 0 -1.679043 -0.310761 -0.305332 16 6 0 -1.497925 -0.797718 0.999166 17 6 0 -2.436521 -1.665243 1.551645 18 6 0 -3.547172 -2.065597 0.802609 19 6 0 -3.721622 -1.592681 -0.501406 20 6 0 -2.788386 -0.721311 -1.059794 21 1 0 -2.926471 -0.349070 -2.070748 22 1 0 -4.587243 -1.896616 -1.081889 23 1 0 -4.275952 -2.744777 1.234743 24 1 0 -2.300211 -2.030436 2.564789 25 1 0 -0.641061 -0.483358 1.586922 26 35 0 -0.420619 2.299899 0.098465 27 1 0 -1.035626 0.975562 -1.901392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014742 0.3228007 0.2459059 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.7854183974 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1276 772. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2027 341. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308810 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92932 -61.89101 -56.41135 -56.40739 -56.40716 Alpha occ. eigenvalues -- -10.30782 -10.29541 -10.26303 -10.25669 -10.25538 Alpha occ. eigenvalues -- -10.25060 -10.23990 -10.23481 -10.23430 -10.21770 Alpha occ. eigenvalues -- -10.21693 -10.21249 -10.21016 -10.20985 -8.60133 Alpha occ. eigenvalues -- -6.55525 -6.54207 -6.54177 -2.67078 -2.66717 Alpha occ. eigenvalues -- -2.66692 -2.65642 -2.65641 -0.92003 -0.89459 Alpha occ. eigenvalues -- -0.85895 -0.81848 -0.79772 -0.77413 -0.76757 Alpha occ. eigenvalues -- -0.74601 -0.68568 -0.65363 -0.62948 -0.62427 Alpha occ. eigenvalues -- -0.59691 -0.55418 -0.53479 -0.52969 -0.51154 Alpha occ. eigenvalues -- -0.49275 -0.47720 -0.47057 -0.46846 -0.45306 Alpha occ. eigenvalues -- -0.44658 -0.44075 -0.41928 -0.40996 -0.39903 Alpha occ. eigenvalues -- -0.38832 -0.38036 -0.37247 -0.36343 -0.32976 Alpha occ. eigenvalues -- -0.30573 -0.30122 -0.29928 -0.27331 -0.26895 Alpha virt. eigenvalues -- -0.16451 -0.05423 -0.04287 -0.02311 -0.01323 Alpha virt. eigenvalues -- -0.00329 0.06372 0.08190 0.08805 0.11410 Alpha virt. eigenvalues -- 0.11587 0.12656 0.13402 0.14076 0.15111 Alpha virt. eigenvalues -- 0.15453 0.16647 0.17453 0.17989 0.18562 Alpha virt. eigenvalues -- 0.19920 0.20968 0.22452 0.26387 0.26852 Alpha virt. eigenvalues -- 0.28751 0.28779 0.29143 0.30310 0.30881 Alpha virt. eigenvalues -- 0.32236 0.34934 0.38055 0.40832 0.43168 Alpha virt. eigenvalues -- 0.43749 0.44463 0.45896 0.46790 0.47813 Alpha virt. eigenvalues -- 0.48458 0.49197 0.50283 0.50848 0.51280 Alpha virt. eigenvalues -- 0.51864 0.52374 0.53467 0.54786 0.55026 Alpha virt. eigenvalues -- 0.55656 0.56549 0.57244 0.57372 0.57682 Alpha virt. eigenvalues -- 0.58005 0.58810 0.59178 0.59708 0.59898 Alpha virt. eigenvalues -- 0.60183 0.61458 0.62702 0.64161 0.66349 Alpha virt. eigenvalues -- 0.68452 0.68741 0.71026 0.73492 0.75889 Alpha virt. eigenvalues -- 0.76684 0.78505 0.80131 0.80962 0.81645 Alpha virt. eigenvalues -- 0.82409 0.82745 0.83543 0.84010 0.84331 Alpha virt. eigenvalues -- 0.86315 0.87288 0.87890 0.90026 0.91611 Alpha virt. eigenvalues -- 0.91835 0.92291 0.93068 0.94861 0.96469 Alpha virt. eigenvalues -- 0.99038 1.00498 1.03600 1.05551 1.06188 Alpha virt. eigenvalues -- 1.08596 1.10518 1.11133 1.14225 1.15597 Alpha virt. eigenvalues -- 1.16593 1.18816 1.20208 1.22912 1.26078 Alpha virt. eigenvalues -- 1.29046 1.32752 1.37242 1.38455 1.39114 Alpha virt. eigenvalues -- 1.39901 1.41104 1.41860 1.42648 1.44468 Alpha virt. eigenvalues -- 1.45433 1.45671 1.46264 1.48603 1.48967 Alpha virt. eigenvalues -- 1.50785 1.54591 1.62421 1.68900 1.71182 Alpha virt. eigenvalues -- 1.74183 1.75664 1.77565 1.80198 1.80942 Alpha virt. eigenvalues -- 1.84243 1.85169 1.87274 1.89227 1.90255 Alpha virt. eigenvalues -- 1.90793 1.92747 1.95342 1.96027 1.99119 Alpha virt. eigenvalues -- 2.00012 2.01350 2.03659 2.07745 2.08384 Alpha virt. eigenvalues -- 2.10633 2.11506 2.11688 2.12937 2.15519 Alpha virt. eigenvalues -- 2.16650 2.19964 2.22396 2.23613 2.26106 Alpha virt. eigenvalues -- 2.26993 2.27678 2.28964 2.31935 2.32608 Alpha virt. eigenvalues -- 2.40676 2.48514 2.50442 2.54211 2.55363 Alpha virt. eigenvalues -- 2.56131 2.58855 2.59930 2.62703 2.67608 Alpha virt. eigenvalues -- 2.69404 2.70457 2.70668 2.71814 2.72268 Alpha virt. eigenvalues -- 2.74682 2.78993 2.85605 2.89714 3.02594 Alpha virt. eigenvalues -- 3.10936 3.34888 3.38024 4.02687 4.05167 Alpha virt. eigenvalues -- 4.06840 4.07691 4.09612 4.12044 4.18191 Alpha virt. eigenvalues -- 4.27713 4.28006 4.31864 4.38428 4.42491 Alpha virt. eigenvalues -- 4.67033 4.68089 8.65194 73.95410 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92932 -61.89101 -56.41135 -56.40739 -56.40716 1 1 C 1S 0.00004 0.00037 0.00054 0.00010 -0.00004 2 2S 0.00027 0.00230 0.00354 0.00048 -0.00012 3 2PX -0.00004 -0.00031 0.00036 0.00004 -0.00008 4 2PY -0.00022 -0.00190 0.00056 0.00004 -0.00000 5 2PZ -0.00010 -0.00086 0.00064 -0.00024 -0.00013 6 3S 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75 4YZ 0.00709 76 6 C 1S 1.99200 77 2S 0.73196 78 2PX 0.72352 79 2PY 0.63870 80 2PZ 0.66820 81 3S 0.54374 82 3PX 0.27718 83 3PY 0.24727 84 3PZ 0.24373 85 4XX 0.00533 86 4YY -0.00975 87 4ZZ -0.00678 88 4XY 0.00674 89 4XZ 0.00869 90 4YZ 0.00669 91 7 C 1S 1.99189 92 2S 0.71418 93 2PX 0.72530 94 2PY 0.67671 95 2PZ 0.68581 96 3S 0.52065 97 3PX 0.23473 98 3PY 0.31117 99 3PZ 0.25242 100 4XX -0.00131 101 4YY -0.00455 102 4ZZ -0.00761 103 4XY 0.00830 104 4XZ 0.00834 105 4YZ 0.00658 106 8 C 1S 1.99199 107 2S 0.72823 108 2PX 0.72583 109 2PY 0.64054 110 2PZ 0.67494 111 3S 0.53966 112 3PX 0.23968 113 3PY 0.27900 114 3PZ 0.29949 115 4XX -0.00254 116 4YY -0.00843 117 4ZZ -0.00137 118 4XY 0.00831 119 4XZ 0.00867 120 4YZ 0.00701 121 9 H 1S 0.52474 122 2S 0.25898 123 10 H 1S 0.52441 124 2S 0.27270 125 11 H 1S 0.52503 126 2S 0.26259 127 12 H 1S 0.52487 128 2S 0.27306 129 13 H 1S 0.52317 130 2S 0.26207 131 14 H 1S 0.52012 132 2S 0.22198 133 15 C 1S 1.99212 134 2S 0.71224 135 2PX 0.67255 136 2PY 0.65326 137 2PZ 0.73861 138 3S 0.46928 139 3PX 0.20740 140 3PY 0.28220 141 3PZ 0.14480 142 4XX -0.00413 143 4YY -0.01510 144 4ZZ -0.00112 145 4XY 0.00702 146 4XZ 0.01034 147 4YZ 0.00866 148 16 C 1S 1.99192 149 2S 0.71292 150 2PX 0.71035 151 2PY 0.63546 152 2PZ 0.72933 153 3S 0.52013 154 3PX 0.29394 155 3PY 0.32614 156 3PZ 0.21809 157 4XX 0.00113 158 4YY -0.01390 159 4ZZ 0.00018 160 4XY 0.00526 161 4XZ 0.01014 162 4YZ 0.00706 163 17 C 1S 1.99190 164 2S 0.71228 165 2PX 0.70505 166 2PY 0.63458 167 2PZ 0.73726 168 3S 0.52651 169 3PX 0.22942 170 3PY 0.32710 171 3PZ 0.26554 172 4XX -0.00619 173 4YY -0.01389 174 4ZZ 0.00888 175 4XY 0.00617 176 4XZ 0.00821 177 4YZ 0.00633 178 18 C 1S 1.99192 179 2S 0.71547 180 2PX 0.70364 181 2PY 0.62709 182 2PZ 0.73562 183 3S 0.52742 184 3PX 0.26590 185 3PY 0.33852 186 3PZ 0.20860 187 4XX -0.00188 188 4YY -0.01126 189 4ZZ -0.00147 190 4XY 0.00718 191 4XZ 0.00966 192 4YZ 0.00736 193 19 C 1S 1.99190 194 2S 0.71269 195 2PX 0.70689 196 2PY 0.63229 197 2PZ 0.73622 198 3S 0.52647 199 3PX 0.28237 200 3PY 0.32349 201 3PZ 0.21335 202 4XX 0.00088 203 4YY -0.01416 204 4ZZ -0.00018 205 4XY 0.00533 206 4XZ 0.01083 207 4YZ 0.00673 208 20 C 1S 1.99191 209 2S 0.71375 210 2PX 0.69991 211 2PY 0.64028 212 2PZ 0.73300 213 3S 0.52502 214 3PX 0.24568 215 3PY 0.33516 216 3PZ 0.26810 217 4XX -0.00570 218 4YY -0.01348 219 4ZZ 0.00858 220 4XY 0.00604 221 4XZ 0.00804 222 4YZ 0.00669 223 21 H 1S 0.52812 224 2S 0.29509 225 22 H 1S 0.52855 226 2S 0.30069 227 23 H 1S 0.52897 228 2S 0.30076 229 24 H 1S 0.52870 230 2S 0.30087 231 25 H 1S 0.52841 232 2S 0.30045 233 26 Br 1S 2.00268 234 2S 2.18565 235 3S 0.74026 236 4S 1.66881 237 5S 1.19041 238 6S 0.81668 239 7PX 1.99737 240 7PY 1.99660 241 7PZ 1.99718 242 8PX 1.99415 243 8PY 1.99176 244 8PZ 1.99337 245 9PX 1.04926 246 9PY 0.81331 247 9PZ 0.96742 248 10PX 0.90373 249 10PY 0.56941 250 10PZ 0.79018 251 11XX 1.05540 252 11YY 1.05532 253 11ZZ 1.05562 254 11XY 1.99062 255 11XZ 1.99083 256 11YZ 1.99055 257 12XX 0.05433 258 12YY 0.09244 259 12ZZ 0.06543 260 12XY 0.01658 261 12XZ 0.01183 262 12YZ 0.02654 263 27 H 1S 0.51880 264 2S 0.21943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243524 0.296420 -0.024934 -0.006664 0.000115 0.000006 2 C 0.296420 5.170712 0.462878 -0.057267 0.007464 0.000221 3 C -0.024934 0.462878 4.647303 0.479605 -0.017613 -0.028139 4 C -0.006664 -0.057267 0.479605 4.982698 0.525970 -0.032987 5 C 0.000115 0.007464 -0.017613 0.525970 4.866566 0.508776 6 C 0.000006 0.000221 -0.028139 -0.032987 0.508776 4.845230 7 C -0.000212 0.006227 -0.023826 -0.036042 -0.029169 0.514610 8 C 0.004670 -0.026346 0.447198 -0.052259 -0.039789 -0.029848 9 H 0.000287 -0.006371 -0.043636 0.004049 0.000133 0.004131 10 H 0.000001 -0.000163 0.003183 0.000424 0.003767 -0.036326 11 H -0.000000 -0.000000 0.000398 0.004539 -0.036639 0.364076 12 H 0.000000 -0.000181 0.002986 -0.033283 0.367691 -0.036611 13 H 0.001012 -0.008982 -0.039361 0.351731 -0.031005 0.004106 14 H -0.039700 0.347550 -0.031761 0.004495 -0.000133 0.000001 15 C 0.289577 -0.031136 -0.006031 -0.000530 0.000001 0.000002 16 C -0.065816 -0.001165 0.000755 -0.000479 -0.000022 0.000002 17 C 0.004806 0.000214 -0.000066 0.000023 0.000001 -0.000000 18 C 0.000422 -0.000049 0.000003 0.000000 -0.000000 -0.000000 19 C 0.005822 -0.000296 0.000009 -0.000000 -0.000000 -0.000000 20 C -0.040994 -0.002197 0.000042 -0.000007 0.000000 0.000000 21 H -0.008360 0.000081 -0.000007 0.000000 -0.000000 -0.000000 22 H -0.000163 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 0.000000 24 H -0.000161 -0.000007 0.000003 -0.000001 -0.000000 -0.000000 25 H -0.006768 -0.000264 0.001402 0.002390 0.000084 -0.000002 26 Br 0.263387 -0.044627 -0.006863 -0.015350 0.000967 -0.000014 27 H 0.364054 -0.032679 0.003583 -0.000057 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000212 0.004670 0.000287 0.000001 -0.000000 0.000000 2 C 0.006227 -0.026346 -0.006371 -0.000163 -0.000000 -0.000181 3 C -0.023826 0.447198 -0.043636 0.003183 0.000398 0.002986 4 C -0.036042 -0.052259 0.004049 0.000424 0.004539 -0.033283 5 C -0.029169 -0.039789 0.000133 0.003767 -0.036639 0.367691 6 C 0.514610 -0.029848 0.004131 -0.036326 0.364076 -0.036611 7 C 4.865058 0.523706 -0.032871 0.367799 -0.037010 0.003765 8 C 0.523706 4.971348 0.363498 -0.033227 0.004509 0.000539 9 H -0.032871 0.363498 0.492405 -0.004290 -0.000131 0.000012 10 H 0.367799 -0.033227 -0.004290 0.500456 -0.004393 -0.000120 11 H -0.037010 0.004509 -0.000131 -0.004393 0.496750 -0.004358 12 H 0.003765 0.000539 0.000012 -0.000120 -0.004358 0.501720 13 H 0.000101 0.004170 -0.000095 0.000011 -0.000125 -0.004254 14 H 0.000484 -0.006302 0.006628 -0.000017 -0.000000 0.000002 15 C 0.000004 -0.000364 -0.000025 -0.000000 0.000000 -0.000000 16 C 0.000006 -0.000242 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000003 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000007 -0.000003 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H -0.000017 0.000019 0.000000 0.000000 -0.000000 0.000000 26 Br -0.000001 -0.000111 0.000003 -0.000000 0.000000 0.000021 27 H 0.000001 -0.000155 -0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.001012 -0.039700 0.289577 -0.065816 0.004806 0.000422 2 C -0.008982 0.347550 -0.031136 -0.001165 0.000214 -0.000049 3 C -0.039361 -0.031761 -0.006031 0.000755 -0.000066 0.000003 4 C 0.351731 0.004495 -0.000530 -0.000479 0.000023 0.000000 5 C -0.031005 -0.000133 0.000001 -0.000022 0.000001 -0.000000 6 C 0.004106 0.000001 0.000002 0.000002 -0.000000 -0.000000 7 C 0.000101 0.000484 0.000004 0.000006 0.000000 -0.000000 8 C 0.004170 -0.006302 -0.000364 -0.000242 -0.000003 0.000001 9 H -0.000095 0.006628 -0.000025 0.000000 0.000000 0.000000 10 H 0.000011 -0.000017 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000125 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.004254 0.000002 -0.000000 -0.000000 -0.000000 0.000000 13 H 0.486987 -0.000035 -0.000350 0.000006 0.000005 0.000000 14 H -0.000035 0.459439 0.001283 -0.000012 -0.000007 -0.000001 15 C -0.000350 0.001283 4.821724 0.516764 -0.022424 -0.034093 16 C 0.000006 -0.000012 0.516764 4.949179 0.540067 -0.038283 17 C 0.000005 -0.000007 -0.022424 0.540067 4.849711 0.539798 18 C 0.000000 -0.000001 -0.034093 -0.038283 0.539798 4.858618 19 C 0.000000 -0.000031 -0.026236 -0.042226 -0.027187 0.540126 20 C -0.000005 0.001167 0.539518 -0.043544 -0.041918 -0.037608 21 H -0.000000 0.000187 -0.043204 0.004864 0.000259 0.004332 22 H 0.000000 0.000000 0.003908 0.000696 0.004210 -0.039374 23 H 0.000000 -0.000000 0.000615 0.004709 -0.039981 0.364424 24 H -0.000000 0.000000 0.003633 -0.037589 0.364046 -0.038960 25 H 0.000667 0.000005 -0.049103 0.359618 -0.032363 0.004378 26 Br 0.020532 0.003345 -0.049983 -0.003987 0.000049 0.000031 27 H 0.000124 -0.004483 -0.035425 0.004833 -0.000091 -0.000002 19 20 21 22 23 24 1 C 0.005822 -0.040994 -0.008360 -0.000163 0.000007 -0.000161 2 C -0.000296 -0.002197 0.000081 -0.000001 0.000000 -0.000007 3 C 0.000009 0.000042 -0.000007 0.000000 0.000000 0.000003 4 C -0.000000 -0.000007 0.000000 0.000000 -0.000000 -0.000001 5 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000003 -0.000000 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000005 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000031 0.001167 0.000187 0.000000 -0.000000 0.000000 15 C -0.026236 0.539518 -0.043204 0.003908 0.000615 0.003633 16 C -0.042226 -0.043544 0.004864 0.000696 0.004709 -0.037589 17 C -0.027187 -0.041918 0.000259 0.004210 -0.039981 0.364046 18 C 0.540126 -0.037608 0.004332 -0.039374 0.364424 -0.038960 19 C 4.863664 0.529890 -0.036162 0.363458 -0.040323 0.004192 20 C 0.529890 4.925900 0.361900 -0.037252 0.004563 0.000730 21 H -0.036162 0.361900 0.538828 -0.004886 -0.000147 0.000014 22 H 0.363458 -0.037252 -0.004886 0.543737 -0.004940 -0.000155 23 H -0.040323 0.004563 -0.000147 -0.004940 0.545837 -0.004880 24 H 0.004192 0.000730 0.000014 -0.000155 -0.004880 0.543506 25 H 0.000300 0.004590 -0.000135 0.000014 -0.000154 -0.004810 26 Br -0.000196 0.002115 0.000109 0.000003 -0.000000 0.000000 27 H 0.000299 -0.003901 0.005536 -0.000011 -0.000000 0.000002 25 26 27 1 C -0.006768 0.263387 0.364054 2 C -0.000264 -0.044627 -0.032679 3 C 0.001402 -0.006863 0.003583 4 C 0.002390 -0.015350 -0.000057 5 C 0.000084 0.000967 0.000002 6 C -0.000002 -0.000014 0.000000 7 C -0.000017 -0.000001 0.000001 8 C 0.000019 -0.000111 -0.000155 9 H 0.000000 0.000003 -0.000004 10 H 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 12 H 0.000000 0.000021 -0.000000 13 H 0.000667 0.020532 0.000124 14 H 0.000005 0.003345 -0.004483 15 C -0.049103 -0.049983 -0.035425 16 C 0.359618 -0.003987 0.004833 17 C -0.032363 0.000049 -0.000091 18 C 0.004378 0.000031 -0.000002 19 C 0.000300 -0.000196 0.000299 20 C 0.004590 0.002115 -0.003901 21 H -0.000135 0.000109 0.005536 22 H 0.000014 0.000003 -0.000011 23 H -0.000154 -0.000000 -0.000000 24 H -0.004810 0.000000 0.000002 25 H 0.545162 0.003772 0.000072 26 Br 0.003772 34.940752 -0.040260 27 H 0.000072 -0.040260 0.476796 Mulliken charges: 1 1 C -0.280338 2 C -0.080037 3 C 0.172889 4 C -0.121001 5 C -0.127167 6 C -0.077233 7 C -0.122614 8 C -0.131005 9 H 0.216279 10 H 0.202895 11 H 0.212385 12 H 0.202072 13 H 0.214761 14 H 0.257896 15 C 0.121877 16 C -0.148134 17 C -0.139149 18 C -0.123762 19 C -0.135103 20 C -0.162979 21 H 0.176792 22 H 0.170755 23 H 0.170271 24 H 0.170437 25 H 0.171143 26 Br -0.073696 27 H 0.261767 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018570 2 C 0.177858 3 C 0.172889 4 C 0.093760 5 C 0.074905 6 C 0.135152 7 C 0.080281 8 C 0.085274 15 C 0.121877 16 C 0.023009 17 C 0.031288 18 C 0.046509 19 C 0.035652 20 C 0.013813 26 Br -0.073696 Electronic spatial extent (au): = 4399.2809 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0360 Y= -5.0670 Z= -2.2571 Tot= 8.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3953 YY= -88.4309 ZZ= -80.0265 XY= -3.8281 XZ= 5.6065 YZ= 2.5276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8889 YY= -16.1467 ZZ= -7.7422 XY= -3.8281 XZ= 5.6065 YZ= 2.5276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.8225 YYY= 57.1926 ZZZ= -5.7430 XYY= 7.6576 XXY= -61.9354 XXZ= 15.0023 XZZ= -0.8445 YZZ= 11.8958 YYZ= 2.1194 XYZ= 19.4610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2802.2919 YYYY= -1296.2717 ZZZZ= -517.5426 XXXY= -116.5189 XXXZ= 149.9956 YYYX= -53.9310 YYYZ= 31.1514 ZZZX= 15.7745 ZZZY= 8.1705 XXYY= -668.2380 XXZZ= -617.9748 YYZZ= -284.4610 XXYZ= 10.0824 YYXZ= -42.8513 ZZXY= -4.5745 N-N= 1.208785418397D+03 E-N=-9.782385283431D+03 KE= 3.091034748630D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.929325 583.660651 2 O -61.891007 119.550333 3 O -56.411353 117.117787 4 O -56.407389 117.137641 5 O -56.407161 117.146207 6 O -10.307817 15.883855 7 O -10.295406 15.888839 8 O -10.263029 15.880245 9 O -10.256694 15.881212 10 O -10.255376 15.880956 11 O -10.250599 15.880656 12 O -10.239902 15.882816 13 O -10.234810 15.880170 14 O -10.234303 15.880020 15 O -10.217702 15.880099 16 O -10.216926 15.880064 17 O -10.212486 15.878301 18 O -10.210158 15.881757 19 O -10.209851 15.882190 20 O -8.601326 27.614509 21 O -6.555253 26.125376 22 O -6.542066 26.144719 23 O -6.541772 26.148820 24 O -2.670781 21.385166 25 O -2.667166 21.394920 26 O -2.666924 21.395980 27 O -2.656418 21.402358 28 O -2.656414 21.403959 29 O -0.920028 1.509317 30 O -0.894585 1.541810 31 O -0.858946 1.618787 32 O -0.818479 1.959050 33 O -0.797725 1.627568 34 O -0.774131 2.648130 35 O -0.767574 1.683187 36 O -0.746014 1.796171 37 O -0.685680 1.797297 38 O -0.653633 1.441004 39 O -0.629477 1.442441 40 O -0.624271 1.508944 41 O -0.596913 1.461820 42 O -0.554182 1.154847 43 O -0.534791 1.097325 44 O -0.529693 1.264995 45 O -0.511542 1.426292 46 O -0.492754 1.371141 47 O -0.477197 1.456120 48 O -0.470566 1.298409 49 O -0.468457 1.302309 50 O -0.453063 1.386393 51 O -0.446581 1.314037 52 O -0.440746 1.237378 53 O -0.419282 1.023323 54 O -0.409961 1.536193 55 O -0.399032 1.579615 56 O -0.388324 1.324592 57 O -0.380359 1.275735 58 O -0.372465 1.475536 59 O -0.363433 1.438268 60 O -0.329756 1.210598 61 O -0.305732 2.060427 62 O -0.301216 1.908233 63 O -0.299281 1.858745 64 O -0.273308 1.145717 65 O -0.268947 1.366009 66 V -0.164510 1.363801 67 V -0.054233 1.889017 68 V -0.042867 1.373432 69 V -0.023107 1.389860 70 V -0.013232 1.746641 71 V -0.003285 1.722354 72 V 0.063725 1.013388 73 V 0.081901 0.989685 74 V 0.088051 1.054497 75 V 0.114100 1.079695 76 V 0.115873 1.567597 77 V 0.126558 1.313278 78 V 0.134022 1.551213 79 V 0.140756 1.185377 80 V 0.151114 1.190714 81 V 0.154532 1.250509 82 V 0.166466 1.286483 83 V 0.174530 1.510370 84 V 0.179888 1.331351 85 V 0.185618 1.338040 86 V 0.199199 1.695549 87 V 0.209682 1.866048 88 V 0.224516 1.669456 89 V 0.263874 1.446107 90 V 0.268521 1.640840 91 V 0.287512 1.535978 92 V 0.287788 1.603504 93 V 0.291429 1.622314 94 V 0.303102 1.640089 95 V 0.308810 1.810677 96 V 0.322362 1.743680 97 V 0.349339 1.904147 98 V 0.380552 1.797608 99 V 0.408324 1.919982 100 V 0.431680 2.162208 101 V 0.437486 2.500940 102 V 0.444634 2.325620 103 V 0.458957 2.540377 104 V 0.467903 2.398278 105 V 0.478130 2.372434 106 V 0.484585 2.357153 107 V 0.491971 1.954422 108 V 0.502826 2.165244 109 V 0.508483 2.075610 110 V 0.512797 2.421699 111 V 0.518640 2.292241 112 V 0.523738 2.126496 113 V 0.534674 2.409306 114 V 0.547858 2.240541 115 V 0.550256 2.188689 116 V 0.556561 2.024437 117 V 0.565490 2.170784 118 V 0.572437 2.189843 119 V 0.573721 2.320132 120 V 0.576815 2.091487 121 V 0.580051 2.005583 122 V 0.588101 2.060165 123 V 0.591778 2.205527 124 V 0.597084 2.123490 125 V 0.598978 2.152600 126 V 0.601828 2.071828 127 V 0.614581 2.266668 128 V 0.627017 2.259268 129 V 0.641609 2.276615 130 V 0.663488 2.269893 131 V 0.684519 2.393922 132 V 0.687410 2.529224 133 V 0.710258 2.379258 134 V 0.734915 2.365032 135 V 0.758892 2.377330 136 V 0.766840 2.391387 137 V 0.785049 2.618308 138 V 0.801314 2.706302 139 V 0.809620 2.714296 140 V 0.816453 2.570206 141 V 0.824087 2.724387 142 V 0.827449 2.802336 143 V 0.835432 2.534924 144 V 0.840103 2.547301 145 V 0.843313 2.654030 146 V 0.863148 2.630520 147 V 0.872881 2.601142 148 V 0.878897 2.512920 149 V 0.900260 2.578836 150 V 0.916106 2.507192 151 V 0.918351 2.658001 152 V 0.922913 2.724555 153 V 0.930684 2.622484 154 V 0.948615 2.548932 155 V 0.964685 2.467712 156 V 0.990379 2.393971 157 V 1.004983 2.534821 158 V 1.035999 2.388125 159 V 1.055508 2.212686 160 V 1.061877 2.331413 161 V 1.085956 2.286860 162 V 1.105179 2.295361 163 V 1.111330 2.352698 164 V 1.142246 2.410527 165 V 1.155967 2.405008 166 V 1.165933 2.417020 167 V 1.188164 2.500834 168 V 1.202083 2.399805 169 V 1.229119 2.488210 170 V 1.260781 2.535263 171 V 1.290463 2.639736 172 V 1.327524 2.563489 173 V 1.372419 2.629303 174 V 1.384550 2.590579 175 V 1.391139 2.576214 176 V 1.399009 2.568822 177 V 1.411045 2.616428 178 V 1.418598 2.597908 179 V 1.426480 2.633018 180 V 1.444675 2.679205 181 V 1.454333 2.685789 182 V 1.456709 2.666036 183 V 1.462640 2.725957 184 V 1.486030 2.706370 185 V 1.489674 2.788826 186 V 1.507850 2.955511 187 V 1.545914 3.739158 188 V 1.624208 4.650890 189 V 1.689002 3.100995 190 V 1.711816 3.126149 191 V 1.741828 3.152472 192 V 1.756636 3.228011 193 V 1.775653 3.222727 194 V 1.801979 3.184553 195 V 1.809425 3.206945 196 V 1.842427 3.123378 197 V 1.851690 3.147740 198 V 1.872739 3.321395 199 V 1.892271 3.232953 200 V 1.902548 3.368646 201 V 1.907929 3.427504 202 V 1.927469 3.477740 203 V 1.953415 3.485622 204 V 1.960265 3.462064 205 V 1.991191 3.524418 206 V 2.000125 3.352154 207 V 2.013496 3.581234 208 V 2.036594 3.633973 209 V 2.077453 3.561478 210 V 2.083835 3.607268 211 V 2.106329 3.424902 212 V 2.115062 3.515352 213 V 2.116880 3.537176 214 V 2.129366 3.364488 215 V 2.155186 3.514002 216 V 2.166498 3.550378 217 V 2.199638 3.499875 218 V 2.223956 3.655339 219 V 2.236129 3.592516 220 V 2.261060 3.644366 221 V 2.269929 3.568781 222 V 2.276784 3.597622 223 V 2.289638 3.571172 224 V 2.319352 3.837735 225 V 2.326084 3.648585 226 V 2.406762 3.922922 227 V 2.485136 4.075302 228 V 2.504420 3.957187 229 V 2.542115 4.149240 230 V 2.553630 4.097771 231 V 2.561315 4.049960 232 V 2.588552 4.177541 233 V 2.599296 4.073201 234 V 2.627032 3.945851 235 V 2.676079 4.311990 236 V 2.694036 4.383526 237 V 2.704574 4.553107 238 V 2.706683 4.524883 239 V 2.718143 4.518362 240 V 2.722678 4.514761 241 V 2.746822 4.553987 242 V 2.789933 4.556860 243 V 2.856048 4.549179 244 V 2.897141 4.695299 245 V 3.025937 4.957403 246 V 3.109355 5.092304 247 V 3.348879 5.221320 248 V 3.380244 5.240949 249 V 4.026869 10.203356 250 V 4.051670 10.201046 251 V 4.068398 10.195608 252 V 4.076907 10.189798 253 V 4.096120 10.186880 254 V 4.120445 10.220815 255 V 4.181906 10.293464 256 V 4.277131 10.244941 257 V 4.280059 10.190445 258 V 4.318639 10.169078 259 V 4.384281 10.245016 260 V 4.424913 10.226703 261 V 4.670329 10.407118 262 V 4.680890 10.450888 263 V 8.651939 33.455742 264 V 73.954097 340.505921 Total kinetic energy from orbitals= 3.091034748630D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/515499/Gau-17878.EIn" output file "/scratch/webmo-13362/515499/Gau-17878.EOu" message file "/scratch/webmo-13362/515499/Gau-17878.EMs" fchk file "/scratch/webmo-13362/515499/Gau-17878.EFC" mat. el file "/scratch/webmo-13362/515499/Gau-17878.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/515499/Gau-17878.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 92 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 92 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 92 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 233 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 233 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 233 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 276 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 27 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 56 to matrix element file. Write BOND TYPES from file 0 offset 0 length 56 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 108 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 27 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 27 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 27 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 27 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 27 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 27 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 27 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 27 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 81 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 81 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 34980 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 34980 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 34980 length 34980 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 34980 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 69696 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 104940 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 264 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 69696 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 34980 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 34980 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 34980 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 34980 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O solven NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.29536 2 C 1 s Val( 2s) 1.05188 -0.26006 3 C 1 s Ryd( 3s) 0.00144 1.38274 4 C 1 s Ryd( 4s) 0.00001 4.25343 5 C 1 px Val( 2p) 1.07632 -0.14036 6 C 1 px Ryd( 3p) 0.00616 0.63826 7 C 1 py Val( 2p) 1.02570 -0.17441 8 C 1 py Ryd( 3p) 0.00340 0.69379 9 C 1 pz Val( 2p) 1.17765 -0.17633 10 C 1 pz Ryd( 3p) 0.00687 0.84868 11 C 1 dxy Ryd( 3d) 0.00116 2.21340 12 C 1 dxz Ryd( 3d) 0.00075 2.02959 13 C 1 dyz Ryd( 3d) 0.00130 1.98612 14 C 1 dx2y2 Ryd( 3d) 0.00122 1.91939 15 C 1 dz2 Ryd( 3d) 0.00133 2.06361 16 C 2 s Cor( 1s) 2.00000 -10.30778 17 C 2 s Val( 2s) 0.99883 -0.20985 18 C 2 s Ryd( 3s) 0.00166 1.06668 19 C 2 s Ryd( 4s) 0.00008 4.20629 20 C 2 px Val( 2p) 0.96030 -0.08263 21 C 2 px Ryd( 3p) 0.00179 0.74907 22 C 2 py Val( 2p) 0.93055 -0.14921 23 C 2 py Ryd( 3p) 0.00385 0.79162 24 C 2 pz Val( 2p) 0.99800 -0.14551 25 C 2 pz Ryd( 3p) 0.00378 0.78353 26 C 2 dxy Ryd( 3d) 0.00087 2.12495 27 C 2 dxz Ryd( 3d) 0.00083 2.13680 28 C 2 dyz Ryd( 3d) 0.00114 2.00640 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.06399 30 C 2 dz2 Ryd( 3d) 0.00049 1.89389 31 C 3 s Cor( 1s) 2.00000 -10.26299 32 C 3 s Val( 2s) 0.89828 -0.12442 33 C 3 s Ryd( 3s) 0.00046 0.97364 34 C 3 s Ryd( 4s) 0.00009 4.22191 35 C 3 px Val( 2p) 1.08152 -0.09495 36 C 3 px Ryd( 3p) 0.00430 1.01423 37 C 3 py Val( 2p) 1.07214 -0.11640 38 C 3 py Ryd( 3p) 0.00291 0.88832 39 C 3 pz Val( 2p) 1.08210 -0.10780 40 C 3 pz Ryd( 3p) 0.00305 0.94254 41 C 3 dxy Ryd( 3d) 0.00059 2.20798 42 C 3 dxz Ryd( 3d) 0.00067 2.26911 43 C 3 dyz Ryd( 3d) 0.00061 2.22238 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.09051 45 C 3 dz2 Ryd( 3d) 0.00064 2.03442 46 C 4 s Cor( 1s) 2.00000 -10.25057 47 C 4 s Val( 2s) 0.97836 -0.14386 48 C 4 s Ryd( 3s) 0.00053 1.20017 49 C 4 s Ryd( 4s) 0.00006 4.03219 50 C 4 px Val( 2p) 1.06822 -0.08029 51 C 4 px Ryd( 3p) 0.00329 0.81988 52 C 4 py Val( 2p) 1.05974 -0.11166 53 C 4 py Ryd( 3p) 0.00279 0.88544 54 C 4 pz Val( 2p) 0.98786 -0.08245 55 C 4 pz Ryd( 3p) 0.00279 0.73975 56 C 4 dxy Ryd( 3d) 0.00091 2.12222 57 C 4 dxz Ryd( 3d) 0.00066 2.21787 58 C 4 dyz Ryd( 3d) 0.00081 2.18625 59 C 4 dx2y2 Ryd( 3d) 0.00060 2.03090 60 C 4 dz2 Ryd( 3d) 0.00056 2.00010 61 C 5 s Cor( 1s) 2.00000 -10.23479 62 C 5 s Val( 2s) 0.98307 -0.14186 63 C 5 s Ryd( 3s) 0.00061 1.21087 64 C 5 s Ryd( 4s) 0.00005 3.97925 65 C 5 px Val( 2p) 1.05550 -0.06248 66 C 5 px Ryd( 3p) 0.00370 0.70324 67 C 5 py Val( 2p) 1.05508 -0.09585 68 C 5 py Ryd( 3p) 0.00304 0.74567 69 C 5 pz Val( 2p) 1.13181 -0.10625 70 C 5 pz Ryd( 3p) 0.00378 0.91292 71 C 5 dxy Ryd( 3d) 0.00066 2.20891 72 C 5 dxz Ryd( 3d) 0.00077 2.16750 73 C 5 dyz Ryd( 3d) 0.00085 2.13245 74 C 5 dx2y2 Ryd( 3d) 0.00054 2.08550 75 C 5 dz2 Ryd( 3d) 0.00064 1.93119 76 C 6 s Cor( 1s) 2.00000 -10.25666 77 C 6 s Val( 2s) 0.99921 -0.16078 78 C 6 s Ryd( 3s) 0.00043 1.19627 79 C 6 s Ryd( 4s) 0.00005 3.98571 80 C 6 px Val( 2p) 1.13100 -0.10065 81 C 6 px Ryd( 3p) 0.00443 0.98112 82 C 6 py Val( 2p) 0.94765 -0.08779 83 C 6 py Ryd( 3p) 0.00219 0.65747 84 C 6 pz Val( 2p) 0.98924 -0.08454 85 C 6 pz Ryd( 3p) 0.00270 0.71212 86 C 6 dxy Ryd( 3d) 0.00073 2.10837 87 C 6 dxz Ryd( 3d) 0.00088 2.10396 88 C 6 dyz Ryd( 3d) 0.00066 2.24030 89 C 6 dx2y2 Ryd( 3d) 0.00079 1.98214 90 C 6 dz2 Ryd( 3d) 0.00067 1.99355 91 C 7 s Cor( 1s) 2.00000 -10.23428 92 C 7 s Val( 2s) 0.98239 -0.14083 93 C 7 s Ryd( 3s) 0.00063 1.23228 94 C 7 s Ryd( 4s) 0.00005 3.95831 95 C 7 px Val( 2p) 1.09195 -0.07257 96 C 7 px Ryd( 3p) 0.00399 0.78126 97 C 7 py Val( 2p) 1.10961 -0.11013 98 C 7 py Ryd( 3p) 0.00329 0.86326 99 C 7 pz Val( 2p) 1.04926 -0.08351 100 C 7 pz Ryd( 3p) 0.00319 0.70941 101 C 7 dxy Ryd( 3d) 0.00081 2.12341 102 C 7 dxz Ryd( 3d) 0.00069 2.20604 103 C 7 dyz Ryd( 3d) 0.00078 2.17103 104 C 7 dx2y2 Ryd( 3d) 0.00066 2.01831 105 C 7 dz2 Ryd( 3d) 0.00052 2.00721 106 C 8 s Cor( 1s) 2.00000 -10.25535 107 C 8 s Val( 2s) 0.98227 -0.15108 108 C 8 s Ryd( 3s) 0.00058 1.13937 109 C 8 s Ryd( 4s) 0.00006 4.07080 110 C 8 px Val( 2p) 1.02853 -0.06967 111 C 8 px Ryd( 3p) 0.00320 0.75822 112 C 8 py Val( 2p) 0.98370 -0.10010 113 C 8 py Ryd( 3p) 0.00244 0.74851 114 C 8 pz Val( 2p) 1.07856 -0.11406 115 C 8 pz Ryd( 3p) 0.00342 0.91655 116 C 8 dxy Ryd( 3d) 0.00071 2.19936 117 C 8 dxz Ryd( 3d) 0.00083 2.15599 118 C 8 dyz Ryd( 3d) 0.00088 2.13994 119 C 8 dx2y2 Ryd( 3d) 0.00062 2.08667 120 C 8 dz2 Ryd( 3d) 0.00057 1.92940 121 H 9 s Val( 1s) 0.72695 0.09119 122 H 9 s Ryd( 2s) 0.00083 0.57403 123 H 10 s Val( 1s) 0.72140 0.10593 124 H 10 s Ryd( 2s) 0.00063 0.55652 125 H 11 s Val( 1s) 0.72529 0.09889 126 H 11 s Ryd( 2s) 0.00064 0.55366 127 H 12 s Val( 1s) 0.72250 0.10602 128 H 12 s Ryd( 2s) 0.00065 0.55735 129 H 13 s Val( 1s) 0.72800 0.09475 130 H 13 s Ryd( 2s) 0.00179 0.65438 131 H 14 s Val( 1s) 0.71078 0.06860 132 H 14 s Ryd( 2s) 0.00128 0.60645 133 C 15 s Cor( 1s) 2.00000 -10.23986 134 C 15 s Val( 2s) 0.88672 -0.10875 135 C 15 s Ryd( 3s) 0.00108 1.11579 136 C 15 s Ryd( 4s) 0.00006 4.32705 137 C 15 px Val( 2p) 1.02491 -0.07681 138 C 15 px Ryd( 3p) 0.00428 0.97592 139 C 15 py Val( 2p) 1.05923 -0.10728 140 C 15 py Ryd( 3p) 0.00300 0.86781 141 C 15 pz Val( 2p) 1.08022 -0.05906 142 C 15 pz Ryd( 3p) 0.00389 0.94500 143 C 15 dxy Ryd( 3d) 0.00064 2.18036 144 C 15 dxz Ryd( 3d) 0.00073 2.27608 145 C 15 dyz Ryd( 3d) 0.00074 2.16210 146 C 15 dx2y2 Ryd( 3d) 0.00051 2.00869 147 C 15 dz2 Ryd( 3d) 0.00070 2.24049 148 C 16 s Cor( 1s) 2.00000 -10.21767 149 C 16 s Val( 2s) 0.96078 -0.10860 150 C 16 s Ryd( 3s) 0.00062 1.18203 151 C 16 s Ryd( 4s) 0.00006 4.08697 152 C 16 px Val( 2p) 1.13740 -0.08054 153 C 16 px Ryd( 3p) 0.00382 0.96754 154 C 16 py Val( 2p) 1.01219 -0.08755 155 C 16 py Ryd( 3p) 0.00217 0.69770 156 C 16 pz Val( 2p) 1.08248 -0.04374 157 C 16 pz Ryd( 3p) 0.00353 0.81630 158 C 16 dxy Ryd( 3d) 0.00070 2.16555 159 C 16 dxz Ryd( 3d) 0.00088 2.20486 160 C 16 dyz Ryd( 3d) 0.00061 2.16297 161 C 16 dx2y2 Ryd( 3d) 0.00063 1.92929 162 C 16 dz2 Ryd( 3d) 0.00070 2.20275 163 C 17 s Cor( 1s) 2.00000 -10.20986 164 C 17 s Val( 2s) 0.97240 -0.11152 165 C 17 s Ryd( 3s) 0.00056 1.26236 166 C 17 s Ryd( 4s) 0.00005 3.97640 167 C 17 px Val( 2p) 1.03616 -0.03973 168 C 17 px Ryd( 3p) 0.00336 0.67651 169 C 17 py Val( 2p) 1.02381 -0.08084 170 C 17 py Ryd( 3p) 0.00213 0.68773 171 C 17 pz Val( 2p) 1.18077 -0.06612 172 C 17 pz Ryd( 3p) 0.00486 1.05034 173 C 17 dxy Ryd( 3d) 0.00061 2.25903 174 C 17 dxz Ryd( 3d) 0.00072 2.21114 175 C 17 dyz Ryd( 3d) 0.00071 2.05366 176 C 17 dx2y2 Ryd( 3d) 0.00053 2.03490 177 C 17 dz2 Ryd( 3d) 0.00089 2.10076 178 C 18 s Cor( 1s) 2.00000 -10.21240 179 C 18 s Val( 2s) 0.97892 -0.11585 180 C 18 s Ryd( 3s) 0.00045 1.25285 181 C 18 s Ryd( 4s) 0.00005 3.98273 182 C 18 px Val( 2p) 1.09507 -0.06059 183 C 18 px Ryd( 3p) 0.00359 0.85831 184 C 18 py Val( 2p) 1.05083 -0.09454 185 C 18 py Ryd( 3p) 0.00231 0.80597 186 C 18 pz Val( 2p) 1.06512 -0.03072 187 C 18 pz Ryd( 3p) 0.00373 0.74613 188 C 18 dxy Ryd( 3d) 0.00087 2.12089 189 C 18 dxz Ryd( 3d) 0.00075 2.24119 190 C 18 dyz Ryd( 3d) 0.00073 2.11841 191 C 18 dx2y2 Ryd( 3d) 0.00048 1.92052 192 C 18 dz2 Ryd( 3d) 0.00071 2.22430 193 C 19 s Cor( 1s) 2.00000 -10.21017 194 C 19 s Val( 2s) 0.97357 -0.11226 195 C 19 s Ryd( 3s) 0.00053 1.27341 196 C 19 s Ryd( 4s) 0.00005 3.96690 197 C 19 px Val( 2p) 1.13113 -0.06886 198 C 19 px Ryd( 3p) 0.00395 0.93628 199 C 19 py Val( 2p) 1.01478 -0.07915 200 C 19 py Ryd( 3p) 0.00208 0.67246 201 C 19 pz Val( 2p) 1.09050 -0.03852 202 C 19 pz Ryd( 3p) 0.00414 0.80617 203 C 19 dxy Ryd( 3d) 0.00068 2.16421 204 C 19 dxz Ryd( 3d) 0.00091 2.18596 205 C 19 dyz Ryd( 3d) 0.00059 2.15541 206 C 19 dx2y2 Ryd( 3d) 0.00060 1.93963 207 C 19 dz2 Ryd( 3d) 0.00067 2.20982 208 C 20 s Cor( 1s) 2.00000 -10.21689 209 C 20 s Val( 2s) 0.96247 -0.10873 210 C 20 s Ryd( 3s) 0.00056 1.22806 211 C 20 s Ryd( 4s) 0.00005 4.02228 212 C 20 px Val( 2p) 1.02873 -0.04637 213 C 20 px Ryd( 3p) 0.00279 0.69251 214 C 20 py Val( 2p) 1.02491 -0.08772 215 C 20 py Ryd( 3p) 0.00197 0.71343 216 C 20 pz Val( 2p) 1.17733 -0.07341 217 C 20 pz Ryd( 3p) 0.00471 1.04793 218 C 20 dxy Ryd( 3d) 0.00061 2.26380 219 C 20 dxz Ryd( 3d) 0.00071 2.21065 220 C 20 dyz Ryd( 3d) 0.00073 2.05859 221 C 20 dx2y2 Ryd( 3d) 0.00057 2.02065 222 C 20 dz2 Ryd( 3d) 0.00086 2.11094 223 H 21 s Val( 1s) 0.73966 0.10304 224 H 21 s Ryd( 2s) 0.00082 0.58446 225 H 22 s Val( 1s) 0.73970 0.11170 226 H 22 s Ryd( 2s) 0.00071 0.57044 227 H 23 s Val( 1s) 0.74182 0.11110 228 H 23 s Ryd( 2s) 0.00070 0.57035 229 H 24 s Val( 1s) 0.73991 0.11186 230 H 24 s Ryd( 2s) 0.00071 0.57016 231 H 25 s Val( 1s) 0.74232 0.09956 232 H 25 s Ryd( 2s) 0.00123 0.63841 233 Br 26 s Cor( 1s) 2.00000 -475.16834 234 Br 26 s Cor( 2s) 2.00000 -50.56221 235 Br 26 s Cor( 3s) 1.99984 -27.66721 236 Br 26 s Val( 4s) 1.89096 -0.72671 237 Br 26 s Ryd( 5s) 0.00176 0.52888 238 Br 26 s Ryd( 6s) 0.00005 3.09142 239 Br 26 s Ryd( 8s) 0.00001 50.99411 240 Br 26 s Ryd( 7s) 0.00000 29.85263 241 Br 26 px Cor( 3p) 2.00000 -22.86092 242 Br 26 px Cor( 2p) 1.99999 -40.08819 243 Br 26 px Val( 4p) 1.95671 -0.30078 244 Br 26 px Ryd( 5p) 0.00081 0.58686 245 Br 26 py Cor( 3p) 2.00000 -22.86945 246 Br 26 py Cor( 2p) 1.99997 -40.09186 247 Br 26 py Val( 4p) 1.36415 -0.26666 248 Br 26 py Ryd( 5p) 0.00204 0.70451 249 Br 26 pz Cor( 3p) 2.00000 -22.86379 250 Br 26 pz Cor( 2p) 1.99999 -40.08945 251 Br 26 pz Val( 4p) 1.75001 -0.28774 252 Br 26 pz Ryd( 5p) 0.00155 0.55227 253 Br 26 dxy Cor( 3d) 2.00000 -2.66436 254 Br 26 dxy Ryd( 4d) 0.00109 0.68809 255 Br 26 dxz Cor( 3d) 2.00000 -2.65926 256 Br 26 dxz Ryd( 4d) 0.00038 0.59756 257 Br 26 dyz Cor( 3d) 1.99999 -2.66702 258 Br 26 dyz Ryd( 4d) 0.00301 0.79505 259 Br 26 dx2y2 Cor( 3d) 1.99999 -2.66440 260 Br 26 dx2y2 Ryd( 4d) 0.00205 0.76626 261 Br 26 dz2 Cor( 3d) 2.00000 -2.66267 262 Br 26 dz2 Ryd( 4d) 0.00084 0.62355 263 H 27 s Val( 1s) 0.67114 0.10116 264 H 27 s Ryd( 2s) 0.00155 0.61922 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.35516 1.99999 4.33154 0.02363 6.35516 C 2 0.09705 2.00000 3.88768 0.01527 5.90295 C 3 -0.14796 2.00000 4.13405 0.01392 6.14796 C 4 -0.10719 2.00000 4.09418 0.01301 6.10719 C 5 -0.24010 2.00000 4.22546 0.01465 6.24010 C 6 -0.08063 2.00000 4.06710 0.01353 6.08063 C 7 -0.24782 2.00000 4.23322 0.01460 6.24782 C 8 -0.08636 2.00000 4.07305 0.01332 6.08636 H 9 0.27222 0.00000 0.72695 0.00083 0.72778 H 10 0.27797 0.00000 0.72140 0.00063 0.72203 H 11 0.27407 0.00000 0.72529 0.00064 0.72593 H 12 0.27686 0.00000 0.72250 0.00065 0.72314 H 13 0.27021 0.00000 0.72800 0.00179 0.72979 H 14 0.28794 0.00000 0.71078 0.00128 0.71206 C 15 -0.06672 2.00000 4.05108 0.01564 6.06672 C 16 -0.20656 2.00000 4.19285 0.01372 6.20656 C 17 -0.22756 2.00000 4.21314 0.01442 6.22756 C 18 -0.20360 2.00000 4.18995 0.01366 6.20360 C 19 -0.22418 2.00000 4.20998 0.01421 6.22418 C 20 -0.20701 2.00000 4.19344 0.01357 6.20701 H 21 0.25952 0.00000 0.73966 0.00082 0.74048 H 22 0.25959 0.00000 0.73970 0.00071 0.74041 H 23 0.25749 0.00000 0.74182 0.00070 0.74251 H 24 0.25938 0.00000 0.73991 0.00071 0.74062 H 25 0.25645 0.00000 0.74232 0.00123 0.74355 Br 26 0.02483 27.99977 6.96183 0.01358 34.97517 H 27 0.32731 0.00000 0.67114 0.00155 0.67269 ==================================================================== * Total * 1.00000 55.99971 73.76801 0.23227 130.00000 Natural Population --------------------------------------------------------- Core 55.99971 ( 99.9995% of 56) Valence 73.76801 ( 99.6865% of 74) Natural Minimal Basis 129.76773 ( 99.8213% of 130) Natural Rydberg Basis 0.23227 ( 0.1787% of 130) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.28)3p( 0.02)3d( 0.01) C 2 [core]2s( 1.00)2p( 2.89)3p( 0.01) C 3 [core]2s( 0.90)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.12)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 6 [core]2s( 1.00)2p( 3.07)3p( 0.01) C 7 [core]2s( 0.98)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.98)2p( 3.09)3p( 0.01) H 9 1s( 0.73) H 10 1s( 0.72) H 11 1s( 0.73) H 12 1s( 0.72) H 13 1s( 0.73) H 14 1s( 0.71) C 15 [core]2s( 0.89)2p( 3.16)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 18 [core]2s( 0.98)2p( 3.21)3p( 0.01) C 19 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 20 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 21 1s( 0.74) H 22 1s( 0.74) H 23 1s( 0.74) H 24 1s( 0.74) H 25 1s( 0.74) Br 26 [core]4s( 1.89)4p( 5.07)4d( 0.01) H 27 1s( 0.67) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 123.31601 6.68399 28 28 0 9 6 7 2 2 1.65 124.66639 5.33361 28 30 0 7 4 7 3 2 1.64 125.33884 4.66116 28 31 0 6 3 7 4 2 1.63 125.99745 4.00255 28 32 0 5 2 7 5 2 1.62 126.54724 3.45276 28 33 0 4 1 7 6 2 1.61 126.56404 3.43596 28 33 0 4 1 7 7 2 1.54 127.06785 2.93215 28 34 0 3 0 7 8 2 1.51 127.06785 2.93215 28 34 0 3 0 7 9 2 1.54 127.06785 2.93215 28 34 0 3 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 55.99971 ( 99.999% of 56) Valence Lewis 71.06814 ( 96.038% of 74) ================== ============================= Total Lewis 127.06785 ( 97.745% of 130) ----------------------------------------------------- Valence non-Lewis 2.77885 ( 2.138% of 130) Rydberg non-Lewis 0.15330 ( 0.118% of 130) ================== ============================= Total non-Lewis 2.93215 ( 2.255% of 130) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Br 26 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 2)Br 26 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99984) CR ( 3)Br 26 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 4)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 5)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 6)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 7)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 8)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 9)Br 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR (10)Br 26 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (11)Br 26 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR (12)Br 26 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR (13)Br 26 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 28. (2.00000) CR (14)Br 26 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (1.99444) LP ( 1)Br 26 s( 88.71%)p 0.13( 11.29%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9418 0.0064 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0423 -0.0026 0.0000 0.0000 -0.2763 -0.0046 0.0000 0.0000 -0.1864 -0.0038 0.0000 -0.0004 0.0000 -0.0008 0.0000 0.0030 0.0000 -0.0023 0.0000 -0.0002 30. (1.97574) LP ( 2)Br 26 s( 0.20%)p99.99( 99.77%)d 0.13( 0.03%) 0.0000 0.0000 0.0000 0.0452 -0.0002 0.0001 -0.0003 0.0000 0.0000 0.0000 -0.4279 0.0048 0.0000 0.0000 -0.4424 0.0062 0.0000 0.0000 0.7866 -0.0100 0.0000 0.0053 0.0000 0.0042 0.0000 -0.0089 0.0000 -0.0070 0.0000 -0.0095 31. (1.96445) LP ( 3)Br 26 s( 0.35%)p99.99( 99.63%)d 0.08( 0.03%) 0.0000 0.0000 0.0000 0.0587 0.0053 -0.0002 0.0007 0.0000 0.0000 0.0000 -0.8973 0.0104 0.0000 0.0000 0.2858 -0.0062 0.0000 0.0000 -0.3307 0.0036 0.0000 0.0134 0.0000 0.0053 0.0000 0.0028 0.0000 0.0048 0.0000 0.0053 32. (1.98078) BD ( 1) C 1- C 2 ( 50.17%) 0.7083* C 1 s( 28.61%)p 2.49( 71.32%)d 0.00( 0.08%) 0.0000 0.5344 -0.0206 0.0003 0.7412 0.0289 -0.3928 -0.0005 -0.0907 -0.0212 -0.0218 -0.0050 0.0001 0.0086 -0.0138 ( 49.83%) 0.7059* C 2 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.06%) 0.0000 0.5898 -0.0039 -0.0005 -0.5819 0.0041 0.5293 0.0057 0.1802 -0.0150 -0.0207 -0.0064 0.0076 0.0044 -0.0094 33. (1.94058) BD ( 1) C 1- C 15 ( 51.96%) 0.7208* C 1 s( 29.29%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 0.5412 -0.0080 -0.0011 -0.5823 -0.0180 -0.4563 0.0099 0.3985 0.0081 0.0145 -0.0106 -0.0135 -0.0040 -0.0071 ( 48.04%) 0.6931* C 15 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) 0.0000 0.5431 0.0052 0.0024 0.5623 -0.0253 0.5272 0.0008 -0.3310 0.0044 0.0177 -0.0101 -0.0106 0.0035 -0.0037 34. (1.98084) BD ( 1) C 1-Br 26 ( 49.01%) 0.7001* C 1 s( 16.62%)p 5.01( 83.27%)d 0.01( 0.10%) 0.0000 0.4072 0.0218 0.0007 0.1588 -0.0158 0.7326 -0.0070 0.5190 -0.0340 0.0075 0.0035 0.0255 -0.0167 -0.0030 ( 50.99%) 0.7141*Br 26 s( 10.84%)p 8.18( 88.71%)d 0.04( 0.45%) 0.0000 0.0000 0.0000 -0.3271 0.0380 -0.0009 -0.0002 -0.0001 0.0000 0.0000 -0.0975 -0.0088 0.0000 0.0000 -0.8003 -0.0397 0.0000 0.0000 -0.4844 -0.0291 0.0000 0.0073 0.0000 0.0061 0.0000 0.0508 0.0000 -0.0419 0.0000 -0.0090 35. (1.96339) BD ( 1) C 1- H 27 ( 66.34%) 0.8145* C 1 s( 25.54%)p 2.91( 74.38%)d 0.00( 0.08%) 0.0000 0.5053 0.0073 0.0002 -0.2892 0.0084 0.3138 0.0190 -0.7491 0.0109 -0.0038 0.0130 -0.0125 0.0021 0.0217 ( 33.66%) 0.5802* H 27 s(100.00%) 1.0000 0.0041 36. (1.98267) BD ( 1) C 2- C 3 ( 49.19%) 0.7014* C 2 s( 38.21%)p 1.62( 61.72%)d 0.00( 0.07%) 0.0000 0.6179 -0.0176 -0.0035 0.6705 0.0092 -0.0876 -0.0025 0.3998 0.0016 -0.0061 0.0198 -0.0022 0.0158 -0.0021 ( 50.81%) 0.7128* C 3 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) 0.0000 0.5841 -0.0081 0.0001 -0.7182 -0.0002 0.1642 0.0018 -0.3397 -0.0023 -0.0070 0.0158 -0.0011 0.0149 -0.0047 37. (1.54232) BD ( 2) C 2- C 3 ( 35.84%) 0.5986* C 2 s( 0.01%)p99.99( 99.90%)d 8.43( 0.09%) 0.0000 0.0075 -0.0070 0.0004 0.4362 -0.0034 0.6739 0.0031 -0.5955 0.0010 0.0148 -0.0078 0.0135 0.0140 -0.0150 ( 64.16%) 0.8010* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0018 -0.0012 0.0001 0.4381 -0.0003 0.6696 0.0024 -0.5996 0.0003 -0.0066 0.0029 -0.0046 -0.0041 0.0067 38. (1.96484) BD ( 1) C 2- H 14 ( 64.20%) 0.8013* C 2 s( 26.98%)p 2.70( 72.93%)d 0.00( 0.09%) 0.0000 0.5191 0.0169 0.0039 -0.1433 0.0011 -0.5069 0.0104 -0.6721 0.0058 0.0040 0.0086 0.0259 -0.0072 0.0109 ( 35.80%) 0.5983* H 14 s(100.00%) 1.0000 0.0029 39. (1.97686) BD ( 1) C 3- C 4 ( 52.13%) 0.7220* C 3 s( 33.73%)p 1.96( 66.23%)d 0.00( 0.05%) 0.0000 0.5807 0.0033 -0.0006 0.2585 -0.0107 0.4129 0.0054 0.6518 -0.0030 0.0036 0.0104 0.0162 -0.0016 0.0089 ( 47.87%) 0.6919* C 4 s( 33.02%)p 2.03( 66.91%)d 0.00( 0.07%) 0.0000 0.5746 -0.0048 -0.0021 -0.2957 -0.0177 -0.3951 0.0087 -0.6520 -0.0049 0.0048 0.0120 0.0205 -0.0031 0.0108 40. (1.97494) BD ( 1) C 3- C 8 ( 51.99%) 0.7211* C 3 s( 32.08%)p 2.12( 67.87%)d 0.00( 0.05%) 0.0000 0.5664 0.0038 0.0005 0.4741 -0.0086 -0.5949 0.0019 -0.3162 -0.0034 -0.0156 -0.0053 0.0141 -0.0037 -0.0046 ( 48.01%) 0.6929* C 8 s( 33.46%)p 1.99( 66.47%)d 0.00( 0.07%) 0.0000 0.5784 -0.0032 -0.0025 -0.4671 -0.0137 0.5930 0.0003 0.3076 -0.0101 -0.0184 -0.0074 0.0161 -0.0048 -0.0056 41. (1.98271) BD ( 1) C 4- C 5 ( 50.32%) 0.7094* C 4 s( 36.18%)p 1.76( 63.76%)d 0.00( 0.07%) 0.0000 0.6014 -0.0122 -0.0002 0.7031 0.0107 -0.1893 0.0192 0.3256 0.0296 -0.0131 0.0140 -0.0018 0.0150 -0.0080 ( 49.68%) 0.7048* C 5 s( 35.47%)p 1.82( 64.46%)d 0.00( 0.07%) 0.0000 0.5954 -0.0108 -0.0004 -0.7114 -0.0190 0.2031 0.0283 -0.3096 0.0167 -0.0089 0.0185 -0.0009 0.0162 -0.0048 42. (1.65056) BD ( 2) C 4- C 5 ( 46.25%) 0.6801* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0005 0.0017 -0.0002 -0.4550 0.0036 -0.6550 0.0031 0.6028 -0.0034 -0.0078 0.0121 -0.0093 -0.0186 0.0012 ( 53.75%) 0.7332* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 0.0003 0.0000 -0.4497 0.0050 -0.6601 0.0067 0.6012 -0.0064 0.0121 -0.0007 0.0080 0.0024 -0.0183 43. (1.98151) BD ( 1) C 4- H 13 ( 63.95%) 0.7997* C 4 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) 0.0000 0.5541 0.0126 0.0018 -0.4579 0.0178 0.6148 -0.0085 0.3228 0.0014 -0.0191 -0.0080 0.0147 -0.0051 -0.0070 ( 36.05%) 0.6004* H 13 s(100.00%) 1.0000 0.0052 44. (1.98377) BD ( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 0.5840 -0.0082 -0.0005 0.4546 0.0331 -0.5937 -0.0063 -0.3123 0.0176 -0.0175 -0.0076 0.0165 -0.0055 -0.0049 ( 50.00%) 0.7071* C 6 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.07%) 0.0000 0.5921 -0.0078 -0.0008 -0.4362 0.0159 0.5877 0.0152 0.3341 0.0287 -0.0195 -0.0074 0.0135 -0.0031 -0.0074 45. (1.98174) BD ( 1) C 5- H 12 ( 63.92%) 0.7995* C 5 s( 30.36%)p 2.29( 69.57%)d 0.00( 0.07%) 0.0000 0.5508 0.0148 0.0007 0.2878 -0.0064 0.4110 -0.0091 0.6661 -0.0146 0.0056 0.0130 0.0188 -0.0020 0.0110 ( 36.08%) 0.6007* H 12 s(100.00%) 1.0000 0.0019 46. (1.98336) BD ( 1) C 6- C 7 ( 49.96%) 0.7068* C 6 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5933 -0.0080 -0.0009 -0.2453 0.0236 -0.4129 -0.0254 -0.6444 -0.0107 0.0054 0.0137 0.0184 -0.0014 0.0112 ( 50.04%) 0.7074* C 7 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0080 -0.0005 0.2750 0.0341 0.3993 -0.0113 0.6488 0.0130 0.0038 0.0103 0.0209 -0.0041 0.0109 47. (1.98353) BD ( 1) C 6- H 11 ( 63.76%) 0.7985* C 6 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.08%) 0.0000 0.5444 0.0126 0.0014 0.7417 -0.0162 -0.1907 0.0041 0.3404 -0.0075 -0.0103 0.0174 -0.0025 0.0171 -0.0067 ( 36.24%) 0.6020* H 11 s(100.00%) 1.0000 0.0018 48. (1.98319) BD ( 1) C 7- C 8 ( 49.68%) 0.7048* C 7 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5934 -0.0115 0.0000 -0.7079 -0.0110 0.1713 -0.0202 -0.3391 -0.0306 -0.0127 0.0152 -0.0015 0.0161 -0.0079 ( 50.32%) 0.7094* C 8 s( 36.38%)p 1.75( 63.55%)d 0.00( 0.07%) 0.0000 0.6030 -0.0132 -0.0007 0.7077 0.0172 -0.1919 -0.0277 0.3107 -0.0179 -0.0082 0.0179 -0.0009 0.0158 -0.0048 49. (1.63560) BD ( 2) C 7- C 8 ( 54.44%) 0.7378* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 -0.4474 0.0048 -0.6642 0.0070 0.5984 -0.0065 0.0052 -0.0123 0.0068 0.0181 0.0035 ( 45.56%) 0.6750* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0006 0.0000 0.0000 -0.4445 0.0016 -0.6629 0.0021 0.6019 -0.0019 -0.0135 0.0039 -0.0095 -0.0069 0.0173 50. (1.98159) BD ( 1) C 7- H 10 ( 63.97%) 0.7998* C 7 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) 0.0000 0.5524 0.0153 0.0004 0.4700 -0.0103 -0.6072 0.0136 -0.3225 0.0074 -0.0187 -0.0077 0.0141 -0.0039 -0.0067 ( 36.03%) 0.6002* H 10 s(100.00%) 1.0000 0.0018 51. (1.98241) BD ( 1) C 8- H 9 ( 63.67%) 0.7979* C 8 s( 30.07%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 0.5482 0.0128 0.0025 -0.2862 0.0165 -0.4134 0.0003 -0.6673 0.0126 0.0063 0.0137 0.0194 -0.0021 0.0115 ( 36.33%) 0.6027* H 9 s(100.00%) 1.0000 0.0020 52. (1.97672) BD ( 1) C 15- C 16 ( 51.44%) 0.7172* C 15 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.05%) 0.0000 0.5915 -0.0029 -0.0010 0.1236 0.0059 -0.2710 0.0035 0.7488 0.0121 0.0005 0.0074 -0.0137 -0.0003 0.0168 ( 48.56%) 0.6968* C 16 s( 34.74%)p 1.88( 65.19%)d 0.00( 0.07%) 0.0000 0.5893 -0.0065 -0.0021 -0.0768 0.0144 0.2841 0.0143 -0.7516 -0.0048 0.0011 0.0072 -0.0147 0.0000 0.0209 53. (1.97326) BD ( 1) C 15- C 20 ( 51.61%) 0.7184* C 15 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.05%) 0.0000 0.5950 -0.0039 -0.0012 -0.6226 -0.0057 -0.2323 0.0032 -0.4512 -0.0140 0.0109 0.0165 0.0043 0.0099 0.0015 ( 48.39%) 0.6956* C 20 s( 34.83%)p 1.87( 65.10%)d 0.00( 0.07%) 0.0000 0.5902 -0.0075 -0.0017 0.6524 0.0133 0.2378 0.0157 0.4102 -0.0119 0.0116 0.0197 0.0040 0.0128 0.0009 54. (1.64108) BD ( 2) C 15- C 20 ( 52.97%) 0.7278* C 15 s( 0.03%)p99.99( 99.95%)d 0.79( 0.02%) 0.0000 0.0156 -0.0063 -0.0006 -0.5291 0.0069 0.7708 -0.0042 0.3540 -0.0044 -0.0043 -0.0005 -0.0072 0.0122 -0.0024 ( 47.03%) 0.6858* C 20 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0082 -0.0006 0.0002 -0.5143 0.0022 0.7812 0.0012 0.3530 -0.0028 0.0098 -0.0054 0.0140 -0.0051 0.0110 55. (1.97859) BD ( 1) C 16- C 17 ( 50.63%) 0.7116* C 16 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0112 -0.0005 -0.5324 0.0086 -0.4936 -0.0104 0.3366 0.0343 0.0201 -0.0080 -0.0105 0.0039 -0.0062 ( 49.37%) 0.7026* C 17 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.07%) 0.0000 0.5928 -0.0097 -0.0003 0.5478 0.0292 0.5055 0.0094 -0.3014 0.0219 0.0192 -0.0101 -0.0132 0.0016 -0.0036 56. (1.65344) BD ( 2) C 16- C 17 ( 49.42%) 0.7030* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0049 0.0011 -0.0002 0.5145 -0.0051 -0.7845 0.0047 -0.3453 0.0038 0.0088 0.0048 0.0057 -0.0180 0.0012 ( 50.58%) 0.7112* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0034 0.0003 0.0000 0.5205 -0.0061 -0.7776 0.0085 -0.3518 0.0039 0.0016 -0.0112 0.0095 0.0119 0.0107 57. (1.98170) BD ( 1) C 16- H 25 ( 62.95%) 0.7934* C 16 s( 29.41%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 0.5421 0.0140 0.0020 0.6667 -0.0166 0.2434 -0.0110 0.4483 0.0035 0.0126 0.0195 0.0057 0.0130 -0.0010 ( 37.05%) 0.6087* H 25 s(100.00%) 1.0000 0.0024 58. (1.98219) BD ( 1) C 17- C 18 ( 50.10%) 0.7078* C 17 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0080 -0.0008 -0.6452 -0.0239 -0.2419 -0.0237 -0.4142 0.0175 0.0108 0.0193 0.0041 0.0120 0.0013 ( 49.90%) 0.7064* C 18 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0081 -0.0007 0.6318 0.0024 0.2196 -0.0137 0.4457 0.0342 0.0132 0.0176 0.0044 0.0125 -0.0018 59. (1.98253) BD ( 1) C 17- H 24 ( 63.04%) 0.7940* C 17 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 0.5442 0.0140 0.0009 0.1031 -0.0030 -0.2826 0.0050 0.7824 -0.0155 0.0000 0.0062 -0.0150 -0.0012 0.0213 ( 36.96%) 0.6079* H 24 s(100.00%) 1.0000 0.0016 60. (1.98220) BD ( 1) C 18- C 19 ( 49.91%) 0.7065* C 18 s( 35.17%)p 1.84( 64.76%)d 0.00( 0.07%) 0.0000 0.5930 -0.0082 -0.0006 -0.1165 -0.0301 0.2609 -0.0119 -0.7514 -0.0179 0.0016 0.0044 -0.0157 -0.0014 0.0198 ( 50.09%) 0.7077* C 19 s( 35.17%)p 1.84( 64.76%)d 0.00( 0.07%) 0.0000 0.5930 -0.0081 -0.0007 0.0831 -0.0268 -0.2841 -0.0235 0.7474 0.0129 0.0006 0.0077 -0.0135 -0.0001 0.0202 61. (1.61954) BD ( 2) C 18- C 19 ( 48.97%) 0.6998* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 -0.0004 0.0002 -0.5184 0.0063 0.7794 -0.0100 0.3510 -0.0047 -0.0004 0.0113 -0.0083 -0.0142 -0.0100 ( 51.03%) 0.7143* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 -0.0002 0.0000 -0.5160 0.0069 0.7799 -0.0101 0.3534 -0.0047 0.0099 -0.0042 0.0138 -0.0075 0.0104 62. (1.98302) BD ( 1) C 18- H 23 ( 62.95%) 0.7934* C 18 s( 29.57%)p 2.38( 70.36%)d 0.00( 0.07%) 0.0000 0.5436 0.0131 0.0011 -0.5629 0.0107 -0.5245 0.0099 0.3337 -0.0063 0.0205 -0.0111 -0.0123 0.0021 -0.0059 ( 37.05%) 0.6087* H 23 s(100.00%) 1.0000 0.0016 63. (1.97801) BD ( 1) C 19- C 20 ( 49.46%) 0.7033* C 19 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0092 -0.0004 0.5290 -0.0067 0.5027 0.0114 -0.3375 -0.0349 0.0205 -0.0087 -0.0109 0.0033 -0.0059 ( 50.54%) 0.7109* C 20 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0104 -0.0003 -0.5462 -0.0281 -0.5025 -0.0082 0.3022 -0.0238 0.0188 -0.0100 -0.0132 0.0012 -0.0028 64. (1.98203) BD ( 1) C 19- H 22 ( 63.04%) 0.7940* C 19 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 0.5440 0.0138 0.0009 -0.6674 0.0126 -0.2389 0.0041 -0.4478 0.0094 0.0116 0.0197 0.0052 0.0131 -0.0009 ( 36.96%) 0.6079* H 22 s(100.00%) 1.0000 0.0016 65. (1.98203) BD ( 1) C 20- H 21 ( 63.06%) 0.7941* C 20 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 0.5429 0.0140 0.0015 -0.1006 -0.0082 0.2823 -0.0112 -0.7837 0.0128 0.0002 0.0056 -0.0160 -0.0016 0.0212 ( 36.94%) 0.6078* H 21 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 66. (0.80755) LV ( 1) C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0010 -0.0001 0.0000 0.4447 -0.0036 0.6680 -0.0054 -0.5963 0.0052 -0.0109 0.0074 -0.0090 -0.0118 0.0095 67. (0.02712) BD*( 1) C 1- C 2 ( 49.83%) 0.7059* C 1 s( 28.61%)p 2.49( 71.32%)d 0.00( 0.08%) 0.0000 -0.5344 0.0206 -0.0003 -0.7412 -0.0289 0.3928 0.0005 0.0907 0.0212 0.0218 0.0050 -0.0001 -0.0086 0.0138 ( 50.17%) -0.7083* C 2 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.06%) 0.0000 -0.5898 0.0039 0.0005 0.5819 -0.0041 -0.5293 -0.0057 -0.1802 0.0150 0.0207 0.0064 -0.0076 -0.0044 0.0094 68. (0.03320) BD*( 1) C 1- C 15 ( 48.04%) 0.6931* C 1 s( 29.29%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 -0.5412 0.0080 0.0011 0.5823 0.0180 0.4563 -0.0099 -0.3985 -0.0081 -0.0145 0.0106 0.0135 0.0040 0.0071 ( 51.96%) -0.7208* C 15 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) 0.0000 -0.5431 -0.0052 -0.0024 -0.5623 0.0253 -0.5272 -0.0008 0.3310 -0.0044 -0.0177 0.0101 0.0106 -0.0035 0.0037 69. (0.05560) BD*( 1) C 1-Br 26 ( 50.99%) 0.7141* C 1 s( 16.62%)p 5.01( 83.27%)d 0.01( 0.10%) 0.0000 0.4072 0.0218 0.0007 0.1588 -0.0158 0.7326 -0.0070 0.5190 -0.0340 0.0075 0.0035 0.0255 -0.0167 -0.0030 ( 49.01%) -0.7001*Br 26 s( 10.84%)p 8.18( 88.71%)d 0.04( 0.45%) 0.0000 0.0000 0.0000 -0.3271 0.0380 -0.0009 -0.0002 -0.0001 0.0000 0.0000 -0.0975 -0.0088 0.0000 0.0000 -0.8003 -0.0397 0.0000 0.0000 -0.4844 -0.0291 0.0000 0.0073 0.0000 0.0061 0.0000 0.0508 0.0000 -0.0419 0.0000 -0.0090 70. (0.01537) BD*( 1) C 1- H 27 ( 33.66%) 0.5802* C 1 s( 25.54%)p 2.91( 74.38%)d 0.00( 0.08%) 0.0000 -0.5053 -0.0073 -0.0002 0.2892 -0.0084 -0.3138 -0.0190 0.7491 -0.0109 0.0038 -0.0130 0.0125 -0.0021 -0.0217 ( 66.34%) -0.8145* H 27 s(100.00%) -1.0000 -0.0041 71. (0.02067) BD*( 1) C 2- C 3 ( 50.81%) 0.7128* C 2 s( 38.21%)p 1.62( 61.72%)d 0.00( 0.07%) 0.0000 0.6179 -0.0176 -0.0035 0.6705 0.0092 -0.0876 -0.0025 0.3998 0.0016 -0.0061 0.0198 -0.0022 0.0158 -0.0021 ( 49.19%) -0.7014* C 3 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) 0.0000 0.5841 -0.0081 0.0001 -0.7182 -0.0002 0.1642 0.0018 -0.3397 -0.0023 -0.0070 0.0158 -0.0011 0.0149 -0.0047 72. (0.13482) BD*( 2) C 2- C 3 ( 64.16%) 0.8010* C 2 s( 0.01%)p99.99( 99.90%)d 8.43( 0.09%) 0.0000 0.0075 -0.0070 0.0004 0.4362 -0.0034 0.6739 0.0031 -0.5955 0.0010 0.0148 -0.0078 0.0135 0.0140 -0.0150 ( 35.84%) -0.5986* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0018 -0.0012 0.0001 0.4381 -0.0003 0.6696 0.0024 -0.5996 0.0003 -0.0066 0.0029 -0.0046 -0.0041 0.0067 73. (0.01152) BD*( 1) C 2- H 14 ( 35.80%) 0.5983* C 2 s( 26.98%)p 2.70( 72.93%)d 0.00( 0.09%) 0.0000 -0.5191 -0.0169 -0.0039 0.1433 -0.0011 0.5069 -0.0104 0.6721 -0.0058 -0.0040 -0.0086 -0.0259 0.0072 -0.0109 ( 64.20%) -0.8013* H 14 s(100.00%) -1.0000 -0.0029 74. (0.02636) BD*( 1) C 3- C 4 ( 47.87%) 0.6919* C 3 s( 33.73%)p 1.96( 66.23%)d 0.00( 0.05%) 0.0000 -0.5807 -0.0033 0.0006 -0.2585 0.0107 -0.4129 -0.0054 -0.6518 0.0030 -0.0036 -0.0104 -0.0162 0.0016 -0.0089 ( 52.13%) -0.7220* C 4 s( 33.02%)p 2.03( 66.91%)d 0.00( 0.07%) 0.0000 -0.5746 0.0048 0.0021 0.2957 0.0177 0.3951 -0.0087 0.6520 0.0049 -0.0048 -0.0120 -0.0205 0.0031 -0.0108 75. (0.02167) BD*( 1) C 3- C 8 ( 48.01%) 0.6929* C 3 s( 32.08%)p 2.12( 67.87%)d 0.00( 0.05%) 0.0000 -0.5664 -0.0038 -0.0005 -0.4741 0.0086 0.5949 -0.0019 0.3162 0.0034 0.0156 0.0053 -0.0141 0.0037 0.0046 ( 51.99%) -0.7211* C 8 s( 33.46%)p 1.99( 66.47%)d 0.00( 0.07%) 0.0000 -0.5784 0.0032 0.0025 0.4671 0.0137 -0.5930 -0.0003 -0.3076 0.0101 0.0184 0.0074 -0.0161 0.0048 0.0056 76. (0.01236) BD*( 1) C 4- C 5 ( 49.68%) 0.7048* C 4 s( 36.18%)p 1.76( 63.76%)d 0.00( 0.07%) 0.0000 0.6014 -0.0122 -0.0002 0.7031 0.0107 -0.1893 0.0192 0.3256 0.0296 -0.0131 0.0140 -0.0018 0.0150 -0.0080 ( 50.32%) -0.7094* C 5 s( 35.47%)p 1.82( 64.46%)d 0.00( 0.07%) 0.0000 0.5954 -0.0108 -0.0004 -0.7114 -0.0190 0.2031 0.0283 -0.3096 0.0167 -0.0089 0.0185 -0.0009 0.0162 -0.0048 77. (0.18013) BD*( 2) C 4- C 5 ( 53.75%) 0.7332* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0005 0.0017 -0.0002 -0.4550 0.0036 -0.6550 0.0031 0.6028 -0.0034 -0.0078 0.0121 -0.0093 -0.0186 0.0012 ( 46.25%) -0.6801* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 0.0003 0.0000 -0.4497 0.0050 -0.6601 0.0067 0.6012 -0.0064 0.0121 -0.0007 0.0080 0.0024 -0.0183 78. (0.02144) BD*( 1) C 4- H 13 ( 36.05%) 0.6004* C 4 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) 0.0000 -0.5541 -0.0126 -0.0018 0.4579 -0.0178 -0.6148 0.0085 -0.3228 -0.0014 0.0191 0.0080 -0.0147 0.0051 0.0070 ( 63.95%) -0.7997* H 13 s(100.00%) -1.0000 -0.0052 79. (0.01418) BD*( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 -0.5840 0.0082 0.0005 -0.4546 -0.0331 0.5937 0.0063 0.3123 -0.0176 0.0175 0.0076 -0.0165 0.0055 0.0049 ( 50.00%) -0.7071* C 6 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.07%) 0.0000 -0.5921 0.0078 0.0008 0.4362 -0.0159 -0.5877 -0.0152 -0.3341 -0.0287 0.0195 0.0074 -0.0135 0.0031 0.0074 80. (0.01161) BD*( 1) C 5- H 12 ( 36.08%) 0.6007* C 5 s( 30.36%)p 2.29( 69.57%)d 0.00( 0.07%) 0.0000 -0.5508 -0.0148 -0.0007 -0.2878 0.0064 -0.4110 0.0091 -0.6661 0.0146 -0.0056 -0.0130 -0.0188 0.0020 -0.0110 ( 63.92%) -0.7995* H 12 s(100.00%) -1.0000 -0.0019 81. (0.01393) BD*( 1) C 6- C 7 ( 50.04%) 0.7074* C 6 s( 35.21%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5933 -0.0080 -0.0009 -0.2453 0.0236 -0.4129 -0.0254 -0.6444 -0.0107 0.0054 0.0137 0.0184 -0.0014 0.0112 ( 49.96%) -0.7068* C 7 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0080 -0.0005 0.2750 0.0341 0.3993 -0.0113 0.6488 0.0130 0.0038 0.0103 0.0209 -0.0041 0.0109 82. (0.01020) BD*( 1) C 6- H 11 ( 36.24%) 0.6020* C 6 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.08%) 0.0000 -0.5444 -0.0126 -0.0014 -0.7417 0.0162 0.1907 -0.0041 -0.3404 0.0075 0.0103 -0.0174 0.0025 -0.0171 0.0067 ( 63.76%) -0.7985* H 11 s(100.00%) -1.0000 -0.0018 83. (0.01167) BD*( 1) C 7- C 8 ( 50.32%) 0.7094* C 7 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 -0.5934 0.0115 0.0000 0.7079 0.0110 -0.1713 0.0202 0.3391 0.0306 0.0127 -0.0152 0.0015 -0.0161 0.0079 ( 49.68%) -0.7048* C 8 s( 36.38%)p 1.75( 63.55%)d 0.00( 0.07%) 0.0000 -0.6030 0.0132 0.0007 -0.7077 -0.0172 0.1919 0.0277 -0.3107 0.0179 0.0082 -0.0179 0.0009 -0.0158 0.0048 84. (0.19001) BD*( 2) C 7- C 8 ( 45.56%) 0.6750* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.4474 -0.0048 0.6642 -0.0070 -0.5984 0.0065 -0.0052 0.0123 -0.0068 -0.0181 -0.0035 ( 54.44%) -0.7378* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0006 0.0000 0.0000 0.4445 -0.0016 0.6629 -0.0021 -0.6019 0.0019 0.0135 -0.0039 0.0095 0.0069 -0.0173 85. (0.01176) BD*( 1) C 7- H 10 ( 36.03%) 0.6002* C 7 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) 0.0000 -0.5524 -0.0153 -0.0004 -0.4700 0.0103 0.6072 -0.0136 0.3225 -0.0074 0.0187 0.0077 -0.0141 0.0039 0.0067 ( 63.97%) -0.7998* H 10 s(100.00%) -1.0000 -0.0018 86. (0.01061) BD*( 1) C 8- H 9 ( 36.33%) 0.6027* C 8 s( 30.07%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0128 -0.0025 0.2862 -0.0165 0.4134 -0.0003 0.6673 -0.0126 -0.0063 -0.0137 -0.0194 0.0021 -0.0115 ( 63.67%) -0.7979* H 9 s(100.00%) -1.0000 -0.0020 87. (0.02270) BD*( 1) C 15- C 16 ( 48.56%) 0.6968* C 15 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.05%) 0.0000 -0.5915 0.0029 0.0010 -0.1236 -0.0059 0.2710 -0.0035 -0.7488 -0.0121 -0.0005 -0.0074 0.0137 0.0003 -0.0168 ( 51.44%) -0.7172* C 16 s( 34.74%)p 1.88( 65.19%)d 0.00( 0.07%) 0.0000 -0.5893 0.0065 0.0021 0.0768 -0.0144 -0.2841 -0.0143 0.7516 0.0048 -0.0011 -0.0072 0.0147 0.0000 -0.0209 88. (0.02166) BD*( 1) C 15- C 20 ( 48.39%) 0.6956* C 15 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.05%) 0.0000 -0.5950 0.0039 0.0012 0.6226 0.0057 0.2323 -0.0032 0.4512 0.0140 -0.0109 -0.0165 -0.0043 -0.0099 -0.0015 ( 51.61%) -0.7184* C 20 s( 34.83%)p 1.87( 65.10%)d 0.00( 0.07%) 0.0000 -0.5902 0.0075 0.0017 -0.6524 -0.0133 -0.2378 -0.0157 -0.4102 0.0119 -0.0116 -0.0197 -0.0040 -0.0128 -0.0009 89. (0.37791) BD*( 2) C 15- C 20 ( 47.03%) 0.6858* C 15 s( 0.03%)p99.99( 99.95%)d 0.79( 0.02%) 0.0000 0.0156 -0.0063 -0.0006 -0.5291 0.0069 0.7708 -0.0042 0.3540 -0.0044 -0.0043 -0.0005 -0.0072 0.0122 -0.0024 ( 52.97%) -0.7278* C 20 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0082 -0.0006 0.0002 -0.5143 0.0022 0.7812 0.0012 0.3530 -0.0028 0.0098 -0.0054 0.0140 -0.0051 0.0110 90. (0.01311) BD*( 1) C 16- C 17 ( 49.37%) 0.7026* C 16 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 -0.5980 0.0112 0.0005 0.5324 -0.0086 0.4936 0.0104 -0.3366 -0.0343 -0.0201 0.0080 0.0105 -0.0039 0.0062 ( 50.63%) -0.7116* C 17 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.07%) 0.0000 -0.5928 0.0097 0.0003 -0.5478 -0.0292 -0.5055 -0.0094 0.3014 -0.0219 -0.0192 0.0101 0.0132 -0.0016 0.0036 91. (0.29353) BD*( 2) C 16- C 17 ( 50.58%) 0.7112* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0049 0.0011 -0.0002 0.5145 -0.0051 -0.7845 0.0047 -0.3453 0.0038 0.0088 0.0048 0.0057 -0.0180 0.0012 ( 49.42%) -0.7030* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0034 0.0003 0.0000 0.5205 -0.0061 -0.7776 0.0085 -0.3518 0.0039 0.0016 -0.0112 0.0095 0.0119 0.0107 92. (0.01293) BD*( 1) C 16- H 25 ( 37.05%) 0.6087* C 16 s( 29.41%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 -0.5421 -0.0140 -0.0020 -0.6667 0.0166 -0.2434 0.0110 -0.4483 -0.0035 -0.0126 -0.0195 -0.0057 -0.0130 0.0010 ( 62.95%) -0.7934* H 25 s(100.00%) -1.0000 -0.0024 93. (0.01409) BD*( 1) C 17- C 18 ( 49.90%) 0.7064* C 17 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0080 0.0008 0.6452 0.0239 0.2419 0.0237 0.4142 -0.0175 -0.0108 -0.0193 -0.0041 -0.0120 -0.0013 ( 50.10%) -0.7078* C 18 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 -0.5932 0.0081 0.0007 -0.6318 -0.0024 -0.2196 0.0137 -0.4457 -0.0342 -0.0132 -0.0176 -0.0044 -0.0125 0.0018 94. (0.01139) BD*( 1) C 17- H 24 ( 36.96%) 0.6079* C 17 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 -0.5442 -0.0140 -0.0009 -0.1031 0.0030 0.2826 -0.0050 -0.7824 0.0155 0.0000 -0.0062 0.0150 0.0012 -0.0213 ( 63.04%) -0.7940* H 24 s(100.00%) -1.0000 -0.0016 95. (0.01401) BD*( 1) C 18- C 19 ( 50.09%) 0.7077* C 18 s( 35.17%)p 1.84( 64.76%)d 0.00( 0.07%) 0.0000 0.5930 -0.0082 -0.0006 -0.1165 -0.0301 0.2609 -0.0119 -0.7514 -0.0179 0.0016 0.0044 -0.0157 -0.0014 0.0198 ( 49.91%) -0.7065* C 19 s( 35.17%)p 1.84( 64.76%)d 0.00( 0.07%) 0.0000 0.5930 -0.0081 -0.0007 0.0831 -0.0268 -0.2841 -0.0235 0.7474 0.0129 0.0006 0.0077 -0.0135 -0.0001 0.0202 96. (0.30820) BD*( 2) C 18- C 19 ( 51.03%) 0.7143* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0004 -0.0002 0.5184 -0.0063 -0.7794 0.0100 -0.3510 0.0047 0.0004 -0.0113 0.0083 0.0142 0.0100 ( 48.97%) -0.6998* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0004 0.0002 0.0000 0.5160 -0.0069 -0.7799 0.0101 -0.3534 0.0047 -0.0099 0.0042 -0.0138 0.0075 -0.0104 97. (0.01135) BD*( 1) C 18- H 23 ( 37.05%) 0.6087* C 18 s( 29.57%)p 2.38( 70.36%)d 0.00( 0.07%) 0.0000 -0.5436 -0.0131 -0.0011 0.5629 -0.0107 0.5245 -0.0099 -0.3337 0.0063 -0.0205 0.0111 0.0123 -0.0021 0.0059 ( 62.95%) -0.7934* H 23 s(100.00%) -1.0000 -0.0016 98. (0.01299) BD*( 1) C 19- C 20 ( 50.54%) 0.7109* C 19 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0092 -0.0004 0.5290 -0.0067 0.5027 0.0114 -0.3375 -0.0349 0.0205 -0.0087 -0.0109 0.0033 -0.0059 ( 49.46%) -0.7033* C 20 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0104 -0.0003 -0.5462 -0.0281 -0.5025 -0.0082 0.3022 -0.0238 0.0188 -0.0100 -0.0132 0.0012 -0.0028 99. (0.01134) BD*( 1) C 19- H 22 ( 36.96%) 0.6079* C 19 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 -0.5440 -0.0138 -0.0009 0.6674 -0.0126 0.2389 -0.0041 0.4478 -0.0094 -0.0116 -0.0197 -0.0052 -0.0131 0.0009 ( 63.04%) -0.7940* H 22 s(100.00%) -1.0000 -0.0016 100. (0.01182) BD*( 1) C 20- H 21 ( 36.94%) 0.6078* C 20 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 -0.5429 -0.0140 -0.0015 0.1006 0.0082 -0.2823 0.0112 0.7837 -0.0128 -0.0002 -0.0056 0.0160 0.0016 -0.0212 ( 63.06%) -0.7941* H 21 s(100.00%) -1.0000 -0.0018 101. (0.00759) RY ( 1) C 1 s( 0.47%)p99.99( 94.80%)d10.09( 4.74%) 0.0000 -0.0068 0.0678 0.0072 -0.0032 -0.6613 -0.0272 -0.0648 -0.0368 -0.7101 0.1201 0.0367 0.1768 -0.0072 -0.0172 102. (0.00407) RY ( 2) C 1 s( 1.38%)p64.68( 89.29%)d 6.75( 9.32%) 0.0000 0.0084 0.1172 -0.0019 0.0474 -0.6496 -0.0007 0.3187 0.0001 0.6059 0.2425 0.1385 -0.1198 -0.0095 -0.0287 103. (0.00320) RY ( 3) C 1 s( 2.52%)p31.97( 80.53%)d 6.73( 16.96%) 0.0000 -0.0122 0.1582 -0.0010 0.0006 0.1823 -0.0058 0.8489 0.0190 -0.2256 -0.0491 0.0073 0.1004 0.2627 0.2966 104. (0.00114) RY ( 4) C 1 s( 19.84%)p 0.17( 3.28%)d 3.88( 76.89%) 0.0000 -0.0031 0.4452 -0.0130 0.0028 0.1465 -0.0303 0.0926 -0.0058 -0.0420 -0.0039 0.3545 0.1363 -0.7901 0.0196 105. (0.00040) RY ( 5) C 1 s( 37.97%)p 0.40( 15.09%)d 1.24( 46.95%) 0.0000 0.0091 0.6132 -0.0593 0.0115 -0.0356 -0.0210 -0.3769 0.0091 0.0832 -0.0200 -0.0674 -0.0717 0.2650 0.6238 106. (0.00028) RY ( 6) C 1 s( 1.91%)p 2.74( 5.22%)d48.66( 92.87%) 0.0000 0.0012 0.1307 0.0446 -0.0025 -0.1525 -0.0006 0.0846 -0.0149 0.1469 -0.3322 -0.7875 0.3697 -0.2424 -0.0516 107. (0.00013) RY ( 7) C 1 s( 22.02%)p 0.01( 0.23%)d 3.53( 77.75%) 0.0000 -0.0006 0.4692 0.0046 -0.0139 -0.0393 0.0006 0.0120 0.0011 -0.0204 -0.5247 0.1866 -0.1326 0.3081 -0.5957 108. (0.00011) RY ( 8) C 1 s( 14.25%)p 0.42( 5.99%)d 5.60( 79.76%) 0.0000 0.0011 0.3765 0.0273 0.0050 0.2378 -0.0042 0.0040 -0.0181 -0.0541 0.7325 -0.2882 0.0525 0.1257 -0.3993 109. (0.00004) RY ( 9) C 1 s( 3.60%)p 1.62( 5.85%)d25.13( 90.55%) 110. (0.00001) RY (10) C 1 s( 95.98%)p 0.00( 0.11%)d 0.04( 3.90%) 111. (0.00604) RY ( 1) C 2 s( 2.89%)p31.80( 91.95%)d 1.78( 5.16%) 0.0000 -0.0002 0.1700 -0.0011 -0.0003 -0.0287 0.0137 0.6915 0.0181 0.6633 0.1344 0.0422 0.0987 -0.0848 0.1216 112. (0.00241) RY ( 2) C 2 s( 2.96%)p27.76( 82.06%)d 5.07( 14.99%) 0.0000 -0.0114 0.1714 -0.0083 0.0127 0.6159 0.0043 0.4570 -0.0066 -0.4818 -0.2188 0.1639 -0.1031 -0.2525 0.0274 113. (0.00152) RY ( 3) C 2 s( 2.08%)p42.46( 88.13%)d 4.72( 9.80%) 0.0000 0.0015 0.1441 0.0003 0.0043 -0.7181 -0.0002 0.3775 0.0028 -0.4723 0.0831 0.2478 -0.1411 0.0830 0.0533 114. (0.00092) RY ( 4) C 2 s( 79.49%)p 0.13( 10.48%)d 0.13( 10.04%) 0.0000 0.0043 0.8791 -0.1484 0.0175 -0.1024 0.0151 -0.2937 0.0093 0.0864 -0.2529 -0.0229 0.0768 -0.1656 0.0507 115. (0.00056) RY ( 5) C 2 s( 8.77%)p 1.14( 9.98%)d 9.26( 81.24%) 0.0000 0.0001 0.2879 -0.0697 -0.0017 0.1668 -0.0183 0.1801 0.0148 -0.1975 0.3617 -0.4772 0.1886 0.5743 -0.2975 116. (0.00014) RY ( 6) C 2 s( 10.41%)p 0.81( 8.38%)d 7.80( 81.22%) 0.0000 0.0025 -0.0956 0.3081 0.0194 -0.2037 -0.0046 0.1060 0.0163 -0.1742 -0.0794 -0.5460 0.4734 -0.5308 -0.0433 117. (0.00005) RY ( 7) C 2 s( 7.05%)p 0.71( 4.99%)d12.48( 87.96%) 118. (0.00002) RY ( 8) C 2 s( 22.17%)p 0.05( 1.19%)d 3.46( 76.64%) 119. (0.00002) RY ( 9) C 2 s( 28.08%)p 0.07( 2.01%)d 2.49( 69.91%) 120. (0.00001) RY (10) C 2 s( 36.13%)p 0.03( 1.13%)d 1.74( 62.74%) 121. (0.00597) RY ( 1) C 3 s( 1.28%)p73.57( 93.83%)d 3.84( 4.90%) 0.0000 -0.0098 0.1125 -0.0013 -0.0108 -0.7348 0.0020 0.6092 -0.0032 0.1646 -0.0815 -0.1649 0.0596 -0.1002 -0.0391 122. (0.00442) RY ( 2) C 3 s( 0.67%)p99.99( 93.41%)d 8.77( 5.92%) 0.0000 -0.0071 0.0793 -0.0204 -0.0065 -0.4407 0.0009 -0.3398 -0.0058 -0.7901 0.1291 -0.0077 0.1313 -0.1026 0.1212 123. (0.00063) RY ( 3) C 3 s( 0.18%)p 5.18( 0.95%)d99.99( 98.87%) 0.0000 -0.0001 0.0429 0.0001 -0.0019 0.0515 -0.0022 0.0632 0.0023 -0.0534 -0.2630 -0.3830 -0.0460 0.5030 0.7195 124. (0.00039) RY ( 4) C 3 s( 16.48%)p 2.90( 47.84%)d 2.16( 35.68%) 0.0000 0.0029 0.3817 0.1384 -0.0094 -0.2357 -0.0033 -0.4673 -0.0034 0.4521 -0.0756 0.1830 -0.0778 -0.3859 0.4033 125. (0.00030) RY ( 5) C 3 s( 60.21%)p 0.22( 13.18%)d 0.44( 26.61%) 0.0000 0.0024 0.7704 0.0923 -0.0057 0.2789 0.0023 0.2211 -0.0103 -0.0711 0.4037 -0.0980 0.2979 0.0655 -0.0219 126. (0.00019) RY ( 6) C 3 s( 17.32%)p 1.22( 21.19%)d 3.55( 61.50%) 0.0000 0.0002 0.3503 -0.2247 -0.0033 0.2255 0.0002 0.2441 0.0097 -0.3183 -0.5788 0.1504 -0.4060 -0.3030 -0.0278 127. (0.00013) RY ( 7) C 3 s( 39.03%)p 0.50( 19.35%)d 1.07( 41.62%) 0.0000 -0.0030 -0.2981 0.5491 -0.0072 0.2342 -0.0048 0.3350 -0.0032 -0.1623 0.0058 0.1085 0.2500 -0.4620 0.3583 128. (0.00008) RY ( 8) C 3 s( 25.05%)p 0.27( 6.68%)d 2.73( 68.27%) 129. (0.00002) RY ( 9) C 3 s( 37.91%)p 0.09( 3.27%)d 1.55( 58.82%) 130. (0.00000) RY (10) C 3 s( 1.93%)p 0.21( 0.40%)d50.63( 97.67%) 131. (0.00425) RY ( 1) C 4 s( 0.04%)p99.99( 92.35%)d99.99( 7.61%) 0.0000 0.0082 0.0179 -0.0007 0.0179 0.5932 -0.0233 -0.6890 -0.0138 -0.3095 -0.1614 -0.1795 0.0499 -0.0868 -0.0886 132. (0.00250) RY ( 2) C 4 s( 0.35%)p99.99( 97.90%)d 5.02( 1.75%) 0.0000 -0.0171 0.0483 -0.0293 -0.0191 0.6279 -0.0045 0.1841 -0.0201 0.7417 0.0872 0.0230 0.0528 -0.0504 0.0633 133. (0.00071) RY ( 3) C 4 s( 0.00%)p 1.00( 47.17%)d 1.12( 52.82%) 0.0000 -0.0012 0.0055 -0.0022 0.0061 0.3286 0.0074 0.4611 -0.0080 -0.3886 -0.3776 0.0395 -0.2403 -0.1162 0.5594 134. (0.00036) RY ( 4) C 4 s( 0.48%)p92.87( 44.18%)d99.99( 55.34%) 0.0000 -0.0009 0.0676 -0.0137 -0.0031 0.3087 -0.0096 0.4468 0.0075 -0.3831 0.3668 -0.2703 0.3323 0.3523 -0.3336 135. (0.00018) RY ( 5) C 4 s( 79.57%)p 0.02( 1.47%)d 0.24( 18.96%) 0.0000 0.0062 0.8678 -0.2063 0.0229 -0.1070 -0.0070 -0.0441 0.0059 -0.0271 0.1577 -0.1055 0.1840 -0.2778 0.2063 136. (0.00009) RY ( 6) C 4 s( 20.32%)p 0.06( 1.27%)d 3.86( 78.41%) 137. (0.00004) RY ( 7) C 4 s( 79.61%)p 0.02( 1.76%)d 0.23( 18.62%) 138. (0.00002) RY ( 8) C 4 s( 17.88%)p 0.32( 5.70%)d 4.27( 76.42%) 139. (0.00001) RY ( 9) C 4 s( 0.16%)p49.57( 8.13%)d99.99( 91.71%) 140. (0.00000) RY (10) C 4 s( 1.66%)p 0.15( 0.25%)d59.02( 98.09%) 141. (0.00501) RY ( 1) C 5 s( 0.05%)p99.99( 92.94%)d99.99( 7.00%) 0.0000 -0.0136 0.0150 -0.0104 0.0125 0.3072 0.0184 0.4961 0.0295 0.7665 -0.1597 -0.0852 -0.1138 0.0557 -0.1457 142. (0.00251) RY ( 2) C 5 s( 0.17%)p99.99( 98.90%)d 5.34( 0.93%) 0.0000 0.0007 0.0410 0.0071 -0.0341 0.8255 0.0236 -0.5524 -0.0001 0.0246 0.0187 0.0591 -0.0460 0.0573 -0.0047 143. (0.00036) RY ( 3) C 5 s( 0.00%)p 1.00( 16.04%)d 5.23( 83.95%) 0.0000 0.0001 0.0046 -0.0033 0.0035 0.1798 0.0049 0.2648 -0.0046 -0.2407 0.1848 -0.4706 0.2513 0.7036 0.1603 144. (0.00029) RY ( 4) C 5 s( 0.00%)p 1.00( 74.33%)d 0.35( 25.67%) 0.0000 0.0000 0.0030 0.0014 0.0005 -0.3940 -0.0003 -0.5611 -0.0002 0.5226 0.2463 -0.1737 0.2020 0.2852 -0.2092 145. (0.00018) RY ( 5) C 5 s( 72.50%)p 0.00( 0.09%)d 0.38( 27.41%) 0.0000 0.0039 0.8381 -0.1507 -0.0196 0.0114 0.0007 -0.0121 -0.0143 -0.0019 -0.0561 -0.3481 0.2266 -0.3119 0.0338 146. (0.00011) RY ( 6) C 5 s( 26.35%)p 0.04( 1.10%)d 2.75( 72.55%) 0.0000 0.0022 0.4966 -0.1296 0.0187 -0.0763 -0.0205 0.0659 -0.0088 0.0058 0.2527 0.5567 -0.4015 0.4355 0.0290 147. (0.00004) RY ( 7) C 5 s( 95.99%)p 0.00( 0.20%)d 0.04( 3.81%) 148. (0.00001) RY ( 8) C 5 s( 2.85%)p 2.36( 6.73%)d31.78( 90.43%) 149. (0.00000) RY ( 9) C 5 s( 1.90%)p 0.65( 1.23%)d51.07( 96.88%) 150. (0.00000) RY (10) C 5 s( 0.25%)p34.97( 8.65%)d99.99( 91.10%) 151. (0.00476) RY ( 1) C 6 s( 0.35%)p99.99( 91.73%)d22.72( 7.92%) 0.0000 -0.0144 0.0541 -0.0188 0.0333 0.8472 -0.0085 -0.2233 0.0154 0.3850 0.0445 -0.1419 0.1422 -0.1764 0.0760 152. (0.00210) RY ( 2) C 6 s( 0.01%)p99.99( 98.75%)d85.00( 1.23%) 0.0000 0.0000 0.0119 -0.0020 -0.0054 0.1292 0.0266 -0.7010 0.0254 -0.6914 -0.0738 -0.0615 -0.0168 -0.0032 -0.0531 153. (0.00057) RY ( 3) C 6 s( 0.01%)p 1.23( 0.02%)d99.99( 99.97%) 0.0000 0.0000 0.0106 -0.0040 -0.0004 -0.0071 -0.0003 -0.0066 0.0003 0.0079 -0.2277 -0.3897 -0.0327 0.5325 0.7151 154. (0.00018) RY ( 4) C 6 s( 0.00%)p 1.00( 85.37%)d 0.17( 14.62%) 0.0000 0.0001 0.0036 0.0020 -0.0003 0.4116 0.0000 0.6161 0.0010 -0.5520 -0.1669 0.1407 -0.1510 -0.2042 0.1846 155. (0.00014) RY ( 5) C 6 s( 2.31%)p 0.60( 1.38%)d41.65( 96.31%) 0.0000 0.0011 0.1391 -0.0614 0.0016 -0.0089 -0.0214 0.0956 -0.0223 0.0600 -0.6450 -0.5411 -0.1612 -0.0463 -0.4755 156. (0.00011) RY ( 6) C 6 s( 93.58%)p 0.00( 0.10%)d 0.07( 6.31%) 0.0000 0.0065 0.8471 -0.4671 -0.0157 -0.0251 0.0069 -0.0029 -0.0039 -0.0099 0.1716 0.0728 -0.1582 0.0418 0.0406 157. (0.00003) RY ( 7) C 6 s( 96.03%)p 0.00( 0.36%)d 0.04( 3.61%) 158. (0.00000) RY ( 8) C 6 s( 2.50%)p 2.98( 7.44%)d36.06( 90.07%) 159. (0.00000) RY ( 9) C 6 s( 5.06%)p 0.19( 0.96%)d18.56( 93.97%) 160. (0.00000) RY (10) C 6 s( 0.21%)p65.61( 14.08%)d99.99( 85.71%) 161. (0.00485) RY ( 1) C 7 s( 0.03%)p99.99( 92.79%)d99.99( 7.19%) 0.0000 0.0132 -0.0020 0.0095 -0.0206 -0.5258 0.0272 0.7064 0.0150 0.3886 -0.1502 -0.1806 0.0564 -0.0855 -0.0787 162. (0.00254) RY ( 2) C 7 s( 0.25%)p99.99( 98.86%)d 3.63( 0.89%) 0.0000 0.0008 0.0491 0.0070 -0.0299 0.7034 -0.0061 0.1471 -0.0290 0.6859 -0.0358 0.0122 -0.0552 0.0491 -0.0452 163. (0.00034) RY ( 3) C 7 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 0.0000 0.0001 0.0026 -0.0008 -0.0032 -0.1802 -0.0046 -0.2692 0.0038 0.2456 -0.4621 -0.0080 -0.2924 -0.0369 0.7309 164. (0.00030) RY ( 4) C 7 s( 0.01%)p 1.00( 73.94%)d 0.35( 26.05%) 0.0000 0.0000 0.0088 -0.0036 -0.0005 -0.3842 0.0000 -0.5707 -0.0001 0.5159 0.2523 -0.1761 0.2155 0.2653 -0.2212 165. (0.00016) RY ( 5) C 7 s( 61.81%)p 0.00( 0.14%)d 0.62( 38.05%) 0.0000 0.0033 0.7801 -0.0974 -0.0234 0.0275 0.0091 0.0015 -0.0073 -0.0003 0.2405 -0.1349 0.3332 -0.3465 0.2710 166. (0.00010) RY ( 6) C 7 s( 36.95%)p 0.03( 1.14%)d 1.68( 61.91%) 167. (0.00005) RY ( 7) C 7 s( 97.57%)p 0.00( 0.10%)d 0.02( 2.33%) 168. (0.00000) RY ( 8) C 7 s( 1.55%)p 4.27( 6.61%)d59.26( 91.84%) 169. (0.00000) RY ( 9) C 7 s( 0.14%)p66.91( 9.20%)d99.99( 90.67%) 170. (0.00000) RY (10) C 7 s( 1.76%)p 0.50( 0.88%)d55.22( 97.35%) 171. (0.00484) RY ( 1) C 8 s( 0.40%)p99.99( 92.77%)d16.92( 6.83%) 0.0000 0.0070 0.0619 -0.0123 0.0121 0.4811 0.0164 0.3673 0.0267 0.7485 0.1575 0.0740 0.1127 -0.0656 0.1449 172. (0.00231) RY ( 2) C 8 s( 1.44%)p66.17( 95.23%)d 2.31( 3.33%) 0.0000 -0.0188 0.1074 -0.0500 -0.0199 0.7353 0.0127 -0.6224 -0.0009 -0.1539 -0.0637 -0.1452 0.0306 -0.0780 -0.0338 173. (0.00076) RY ( 3) C 8 s( 0.01%)p99.99( 27.95%)d99.99( 72.04%) 0.0000 0.0001 0.0101 0.0000 -0.0062 -0.2349 -0.0090 -0.3489 0.0087 0.3200 0.2626 -0.4181 0.2856 0.6285 -0.0026 174. (0.00028) RY ( 4) C 8 s( 0.04%)p99.99( 60.89%)d99.99( 39.07%) 0.0000 0.0001 0.0201 -0.0036 0.0054 -0.3403 0.0088 -0.5208 -0.0072 0.4709 -0.3154 0.1844 -0.2599 -0.2822 0.3317 175. (0.00019) RY ( 5) C 8 s( 81.09%)p 0.04( 3.43%)d 0.19( 15.49%) 0.0000 0.0094 0.8736 -0.2182 0.0218 -0.1458 -0.0062 0.1104 0.0092 -0.0151 -0.0614 -0.3186 0.0594 -0.2130 -0.0261 176. (0.00008) RY ( 6) C 8 s( 24.90%)p 0.06( 1.57%)d 2.95( 73.54%) 177. (0.00003) RY ( 7) C 8 s( 69.08%)p 0.04( 2.65%)d 0.41( 28.27%) 178. (0.00001) RY ( 8) C 8 s( 20.54%)p 0.22( 4.58%)d 3.65( 74.88%) 179. (0.00000) RY ( 9) C 8 s( 0.41%)p22.91( 9.42%)d99.99( 90.17%) 180. (0.00000) RY (10) C 8 s( 2.18%)p 0.78( 1.70%)d44.03( 96.12%) 181. (0.00084) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 182. (0.00064) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 183. (0.00065) RY ( 1) H 11 s(100.00%) -0.0018 1.0000 184. (0.00065) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 185. (0.00181) RY ( 1) H 13 s(100.00%) -0.0052 1.0000 186. (0.00129) RY ( 1) H 14 s(100.00%) -0.0029 1.0000 187. (0.00484) RY ( 1) C 15 s( 3.31%)p26.93( 89.07%)d 2.31( 7.63%) 0.0000 0.0085 0.1812 0.0132 0.0152 0.7487 0.0125 0.5547 -0.0118 -0.1482 -0.1235 0.2011 0.1070 0.0527 0.0797 188. (0.00380) RY ( 2) C 15 s( 0.93%)p99.99( 94.62%)d 4.78( 4.45%) 0.0000 -0.0034 0.0956 0.0124 0.0081 -0.2954 -0.0014 0.0992 0.0131 -0.9213 -0.0989 0.0042 -0.0826 -0.0746 0.1492 189. (0.00253) RY ( 3) C 15 s( 4.81%)p19.00( 91.43%)d 0.78( 3.75%) 0.0000 -0.0113 0.2188 0.0106 -0.0156 -0.5347 0.0009 0.7378 0.0067 0.2896 0.0391 0.0715 -0.0631 -0.1639 0.0048 190. (0.00082) RY ( 4) C 15 s( 2.82%)p 0.19( 0.54%)d34.26( 96.64%) 0.0000 0.0006 0.1674 -0.0142 -0.0066 0.0252 0.0086 -0.0670 0.0054 0.0116 0.4340 -0.2129 0.5947 -0.3430 0.5112 191. (0.00076) RY ( 5) C 15 s( 85.55%)p 0.07( 6.21%)d 0.10( 8.24%) 0.0000 0.0004 0.9225 -0.0666 -0.0089 0.0271 -0.0054 -0.2428 0.0023 0.0479 0.0287 -0.1127 -0.1920 0.1608 -0.0781 192. (0.00022) RY ( 6) C 15 s( 0.27%)p22.47( 6.02%)d99.99( 93.71%) 0.0000 0.0008 0.0223 0.0467 -0.0072 0.1412 0.0082 -0.1600 -0.0175 0.1195 -0.1987 0.1806 -0.5141 -0.6978 0.3371 193. (0.00020) RY ( 7) C 15 s( 1.23%)p 2.32( 2.84%)d78.21( 95.93%) 0.0000 0.0035 0.1083 -0.0230 0.0054 -0.0131 0.0057 -0.1268 0.0138 -0.1093 0.2308 0.5605 0.2722 -0.4006 -0.5977 194. (0.00005) RY ( 8) C 15 s( 93.47%)p 0.01( 0.55%)d 0.06( 5.98%) 195. (0.00003) RY ( 9) C 15 s( 3.96%)p 2.15( 8.53%)d22.08( 87.51%) 196. (0.00002) RY (10) C 15 s( 3.72%)p 0.08( 0.29%)d25.81( 95.99%) 197. (0.00476) RY ( 1) C 16 s( 0.46%)p99.99( 93.50%)d13.27( 6.04%) 0.0000 0.0084 0.0664 -0.0087 -0.0267 -0.8077 -0.0084 -0.3903 -0.0174 -0.3595 0.0285 0.1702 0.1380 0.0964 -0.0482 198. (0.00249) RY ( 2) C 16 s( 1.17%)p82.14( 95.99%)d 2.43( 2.84%) 0.0000 -0.0167 0.0993 -0.0393 0.0071 -0.1240 0.0161 -0.5244 -0.0217 0.8178 -0.0825 0.0094 -0.0399 -0.0534 0.1308 199. (0.00080) RY ( 3) C 16 s( 0.01%)p99.99( 52.09%)d99.99( 47.90%) 0.0000 0.0018 0.0101 0.0057 0.0055 0.3965 -0.0083 -0.5317 -0.0036 -0.2843 0.0734 -0.3394 0.3449 0.3549 0.3369 200. (0.00047) RY ( 4) C 16 s( 0.04%)p99.99( 41.68%)d99.99( 58.28%) 0.0000 0.0015 -0.0075 0.0185 -0.0032 0.3479 0.0062 -0.4839 0.0015 -0.2481 0.1143 0.3660 -0.1424 -0.5794 -0.2826 201. (0.00019) RY ( 5) C 16 s( 92.58%)p 0.02( 2.19%)d 0.06( 5.23%) 0.0000 0.0059 0.9299 -0.2470 -0.0149 0.0489 -0.0094 0.0888 0.0041 -0.1064 -0.1077 0.0025 -0.0564 -0.1046 0.1631 202. (0.00009) RY ( 6) C 16 s( 8.91%)p 0.19( 1.72%)d10.04( 89.38%) 203. (0.00004) RY ( 7) C 16 s( 64.76%)p 0.04( 2.44%)d 0.51( 32.80%) 204. (0.00002) RY ( 8) C 16 s( 31.26%)p 0.12( 3.76%)d 2.08( 64.99%) 205. (0.00001) RY ( 9) C 16 s( 0.54%)p11.03( 5.98%)d99.99( 93.48%) 206. (0.00000) RY (10) C 16 s( 0.37%)p 2.25( 0.82%)d99.99( 98.81%) 207. (0.00488) RY ( 1) C 17 s( 0.12%)p99.99( 92.90%)d57.83( 6.98%) 0.0000 -0.0141 0.0286 -0.0138 0.0031 0.1573 -0.0128 -0.3036 0.0325 0.9005 0.1112 -0.0170 0.1084 0.0632 -0.2035 208. (0.00253) RY ( 2) C 17 s( 0.27%)p99.99( 98.73%)d 3.68( 1.00%) 0.0000 -0.0010 0.0520 -0.0019 0.0349 -0.8341 0.0224 -0.5368 0.0033 -0.0423 0.0318 -0.0788 -0.0406 -0.0186 -0.0274 209. (0.00058) RY ( 3) C 17 s( 0.01%)p99.99( 11.75%)d99.99( 88.24%) 0.0000 0.0001 0.0114 -0.0009 -0.0035 0.1814 0.0050 -0.2656 0.0019 -0.1182 -0.3513 -0.2712 -0.1907 0.8056 -0.0060 210. (0.00036) RY ( 4) C 17 s( 0.01%)p99.99( 78.30%)d99.99( 21.68%) 0.0000 -0.0002 0.0086 -0.0077 -0.0041 -0.4559 0.0053 0.6900 0.0022 0.3146 -0.2143 0.0365 -0.2867 0.2257 -0.1910 211. (0.00017) RY ( 5) C 17 s( 82.36%)p 0.00( 0.06%)d 0.21( 17.57%) 0.0000 0.0035 0.8921 -0.1669 0.0074 0.0013 0.0127 0.0089 -0.0163 -0.0091 -0.1464 0.3219 0.1873 0.0780 0.0977 212. (0.00011) RY ( 6) C 17 s( 16.62%)p 0.08( 1.29%)d 4.94( 82.09%) 0.0000 0.0028 0.4050 -0.0470 -0.0247 0.0960 -0.0120 0.0524 -0.0092 -0.0072 0.1732 -0.7417 -0.3881 -0.2781 -0.1137 213. (0.00004) RY ( 7) C 17 s( 95.81%)p 0.00( 0.07%)d 0.04( 4.12%) 214. (0.00000) RY ( 8) C 17 s( 0.24%)p26.50( 6.30%)d99.99( 93.46%) 215. (0.00000) RY ( 9) C 17 s( 0.49%)p19.16( 9.32%)d99.99( 90.19%) 216. (0.00000) RY (10) C 17 s( 4.13%)p 0.35( 1.46%)d22.85( 94.41%) 217. (0.00458) RY ( 1) C 18 s( 0.23%)p99.99( 92.12%)d32.78( 7.64%) 0.0000 -0.0137 0.0431 -0.0169 -0.0228 -0.6492 -0.0215 -0.5951 0.0137 0.3800 -0.1391 0.1888 0.0744 0.0227 0.1242 218. (0.00221) RY ( 2) C 18 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0018 -0.0002 -0.0217 0.5243 0.0014 -0.0328 -0.0342 0.8434 -0.0323 -0.0379 -0.0539 -0.0401 0.0639 219. (0.00061) RY ( 3) C 18 s( 0.01%)p45.75( 0.49%)d99.99( 99.49%) 0.0000 0.0000 0.0096 -0.0039 -0.0048 0.0341 0.0075 -0.0542 0.0033 -0.0274 0.4242 -0.2598 0.6521 -0.2290 0.5194 220. (0.00036) RY ( 4) C 18 s( 0.00%)p 1.00( 88.95%)d 0.12( 11.05%) 0.0000 0.0000 -0.0027 0.0047 0.0033 0.4838 -0.0050 -0.7393 -0.0019 -0.3301 -0.0992 -0.1289 -0.0214 0.2858 0.0433 221. (0.00012) RY ( 5) C 18 s( 0.33%)p 3.60( 1.17%)d99.99( 98.50%) 0.0000 0.0003 0.0528 -0.0217 0.0170 -0.0557 -0.0004 0.0070 0.0255 -0.0875 -0.3078 -0.3556 -0.5352 -0.3823 0.5755 222. (0.00011) RY ( 6) C 18 s( 97.30%)p 0.00( 0.10%)d 0.03( 2.60%) 0.0000 0.0057 0.9165 -0.3645 0.0113 0.0224 0.0114 0.0093 -0.0088 -0.0084 -0.0285 -0.0752 0.0596 -0.0298 -0.1230 223. (0.00004) RY ( 7) C 18 s( 98.20%)p 0.00( 0.06%)d 0.02( 1.74%) 224. (0.00000) RY ( 8) C 18 s( 0.68%)p11.36( 7.67%)d99.99( 91.66%) 225. (0.00000) RY ( 9) C 18 s( 0.06%)p99.99( 10.30%)d99.99( 89.64%) 226. (0.00000) RY (10) C 18 s( 3.26%)p 0.13( 0.43%)d29.54( 96.31%) 227. (0.00478) RY ( 1) C 19 s( 0.13%)p99.99( 92.74%)d54.23( 7.13%) 0.0000 -0.0140 0.0303 -0.0141 -0.0280 -0.7572 -0.0103 -0.2599 -0.0178 -0.5342 -0.0327 -0.1846 -0.1421 -0.1093 0.0632 228. (0.00247) RY ( 2) C 19 s( 0.13%)p99.99( 98.87%)d 7.63( 1.00%) 0.0000 -0.0010 0.0362 -0.0010 0.0132 -0.3305 0.0232 -0.5610 -0.0316 0.7504 0.0546 -0.0533 -0.0014 0.0041 -0.0645 229. (0.00057) RY ( 3) C 19 s( 0.02%)p99.99( 3.56%)d99.99( 96.42%) 0.0000 -0.0001 0.0136 -0.0058 0.0055 0.0980 -0.0083 -0.1454 -0.0033 -0.0687 0.0400 -0.5026 0.3884 0.5983 0.4485 230. (0.00038) RY ( 4) C 19 s( 0.03%)p99.99( 85.84%)d99.99( 14.13%) 0.0000 0.0000 0.0162 -0.0066 0.0024 0.4796 -0.0032 -0.7212 -0.0009 -0.3290 -0.1566 0.0901 -0.2428 0.1008 -0.1989 231. (0.00015) RY ( 5) C 19 s( 72.72%)p 0.00( 0.12%)d 0.37( 27.16%) 0.0000 0.0036 0.8323 -0.1859 0.0182 -0.0017 0.0134 -0.0020 -0.0024 0.0258 -0.3015 0.2582 0.0255 -0.0473 0.3333 232. (0.00011) RY ( 6) C 19 s( 26.09%)p 0.04( 1.14%)d 2.79( 72.77%) 0.0000 0.0033 0.5004 -0.1027 -0.0007 0.0369 -0.0121 0.0707 0.0253 -0.0652 0.4259 -0.3746 0.1069 0.0482 -0.6262 233. (0.00004) RY ( 7) C 19 s( 96.80%)p 0.00( 0.06%)d 0.03( 3.14%) 234. (0.00000) RY ( 8) C 19 s( 0.69%)p 9.85( 6.78%)d99.99( 92.53%) 235. (0.00000) RY ( 9) C 19 s( 2.27%)p 1.98( 4.50%)d41.11( 93.23%) 236. (0.00000) RY (10) C 19 s( 1.18%)p 5.58( 6.57%)d78.35( 92.25%) 237. (0.00489) RY ( 1) C 20 s( 0.11%)p99.99( 93.45%)d58.25( 6.44%) 0.0000 0.0109 0.0311 -0.0043 0.0020 -0.0044 -0.0091 -0.3906 0.0321 0.8836 -0.1187 0.0180 -0.1019 -0.0482 0.1931 238. (0.00222) RY ( 2) C 20 s( 0.48%)p99.99( 96.78%)d 5.76( 2.74%) 0.0000 -0.0143 0.0594 -0.0321 0.0244 -0.8506 0.0168 -0.4535 0.0046 -0.1944 -0.0254 0.1175 0.0920 0.0646 -0.0187 239. (0.00084) RY ( 3) C 20 s( 0.01%)p99.99( 49.43%)d99.99( 50.55%) 0.0000 0.0002 -0.0075 0.0095 -0.0037 0.3590 0.0068 -0.5464 0.0035 -0.2585 -0.3125 -0.1392 -0.2371 0.5716 -0.0745 240. (0.00042) RY ( 4) C 20 s( 0.13%)p99.99( 44.74%)d99.99( 55.13%) 0.0000 -0.0001 0.0350 0.0098 0.0037 0.3274 -0.0029 -0.5327 0.0010 -0.2376 0.1838 0.2892 0.0083 -0.6557 -0.0621 241. (0.00017) RY ( 5) C 20 s( 96.44%)p 0.01( 0.95%)d 0.03( 2.61%) 0.0000 0.0057 0.9452 -0.2665 -0.0062 0.0705 -0.0096 0.0650 0.0142 -0.0025 -0.0820 0.0880 0.0958 0.0481 -0.0129 242. (0.00009) RY ( 6) C 20 s( 4.89%)p 0.52( 2.52%)d18.92( 92.58%) 243. (0.00004) RY ( 7) C 20 s( 84.09%)p 0.01( 0.98%)d 0.18( 14.92%) 244. (0.00001) RY ( 8) C 20 s( 10.60%)p 0.40( 4.20%)d 8.04( 85.20%) 245. (0.00001) RY ( 9) C 20 s( 2.84%)p 1.62( 4.60%)d32.64( 92.56%) 246. (0.00000) RY (10) C 20 s( 0.49%)p 5.14( 2.51%)d99.99( 97.01%) 247. (0.00083) RY ( 1) H 21 s(100.00%) -0.0018 1.0000 248. (0.00071) RY ( 1) H 22 s(100.00%) -0.0016 1.0000 249. (0.00070) RY ( 1) H 23 s(100.00%) -0.0016 1.0000 250. (0.00071) RY ( 1) H 24 s(100.00%) -0.0016 1.0000 251. (0.00123) RY ( 1) H 25 s(100.00%) -0.0024 1.0000 252. (0.00121) RY ( 1)Br 26 s( 0.34%)p99.99( 36.61%)d99.99( 63.05%) 0.0000 0.0000 0.0000 -0.0024 0.0237 0.0523 -0.0068 0.0003 0.0000 0.0000 -0.0038 0.2774 0.0000 0.0000 -0.0088 0.3572 0.0000 0.0000 -0.0024 -0.4019 0.0000 -0.4355 0.0000 0.0469 0.0000 0.2285 0.0000 0.2095 0.0000 0.5853 253. (0.00110) RY ( 2)Br 26 s( 3.34%)p12.52( 41.81%)d16.43( 54.85%) 0.0000 0.0000 0.0000 0.0066 0.1809 -0.0239 0.0059 0.0025 0.0000 0.0000 0.0085 -0.5267 0.0000 0.0000 0.0254 0.0047 0.0000 0.0000 0.0179 -0.3736 0.0000 0.5782 0.0000 0.2966 0.0000 0.1891 0.0000 0.0779 0.0000 0.2905 254. (0.00061) RY ( 3)Br 26 s( 16.92%)p 3.75( 63.53%)d 1.16( 19.55%) 0.0000 0.0000 0.0000 0.0164 0.4017 -0.0796 0.0350 0.0050 0.0000 0.0000 0.0105 0.2375 0.0000 0.0000 0.0605 -0.6320 0.0000 0.0000 0.0388 -0.4174 0.0000 -0.0880 0.0000 -0.2075 0.0000 0.2874 0.0000 -0.2281 0.0000 -0.1004 255. (0.00024) RY ( 4)Br 26 s( 29.64%)p 0.69( 20.49%)d 1.68( 49.86%) 0.0000 0.0000 0.0000 0.0007 0.4915 0.2338 0.0149 0.0050 0.0000 0.0000 0.0034 -0.0246 0.0000 0.0000 0.0026 -0.2443 0.0000 0.0000 0.0106 0.3801 0.0000 -0.2808 0.0000 0.6161 0.0000 -0.0702 0.0000 0.1639 0.0000 0.0917 256. (0.00011) RY ( 5)Br 26 s( 5.97%)p 6.05( 36.14%)d 9.70( 57.89%) 0.0000 0.0000 0.0000 0.0073 0.1780 0.1506 -0.0718 0.0109 0.0000 0.0000 -0.0091 -0.4432 0.0000 0.0000 0.0193 0.1658 0.0000 0.0000 0.0207 0.3696 0.0000 -0.2191 0.0000 -0.3678 0.0000 0.6034 0.0000 -0.1741 0.0000 0.0346 257. (0.00009) RY ( 6)Br 26 s( 11.68%)p 0.34( 4.01%)d 7.22( 84.31%) 258. (0.00004) RY ( 7)Br 26 s( 22.45%)p 0.29( 6.41%)d 3.17( 71.14%) 259. (0.00003) RY ( 8)Br 26 s( 34.99%)p 0.64( 22.54%)d 1.21( 42.47%) 260. (0.00002) RY ( 9)Br 26 s( 36.51%)p 1.00( 36.47%)d 0.74( 27.02%) 261. (0.00001) RY (10)Br 26 s( 41.75%)p 0.72( 30.26%)d 0.67( 27.98%) 262. (0.00000) RY (11)Br 26 s( 99.89%)p 0.00( 0.05%)d 0.00( 0.06%) 263. (0.00000) RY (12)Br 26 s( 96.41%)p 0.02( 2.28%)d 0.01( 1.31%) 264. (0.00156) RY ( 1) H 27 s(100.00%) -0.0041 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 30. LP ( 2)Br 26 -- -- 142.7 44.6 -- -- -- -- 31. LP ( 3)Br 26 -- -- 71.1 341.4 -- -- -- -- 32. BD ( 1) C 1- C 2 99.6 324.2 97.8 330.3 6.3 78.3 138.0 6.4 33. BD ( 1) C 1- C 15 65.5 222.8 62.9 219.5 4.0 113.7 44.0 1.4 34. BD ( 1) C 1-Br 26 58.4 81.8 56.3 78.7 3.4 121.1 263.3 1.3 35. BD ( 1) C 1- H 27 152.1 137.4 151.5 133.9 1.8 -- -- -- 36. BD ( 1) C 2- C 3 62.6 349.4 59.9 352.1 3.6 115.7 167.8 2.2 37. BD ( 2) C 2- C 3 62.6 349.4 125.9 55.2 88.6 127.1 57.4 89.3 39. BD ( 1) C 3- C 4 37.0 55.7 36.9 59.0 2.0 -- -- -- 41. BD ( 1) C 4- C 5 66.5 344.6 -- -- -- 112.6 163.9 1.1 42. BD ( 2) C 4- C 5 66.5 344.6 126.9 54.2 89.1 53.7 235.3 89.5 44. BD ( 1) C 5- C 6 113.8 306.8 112.6 307.6 1.4 65.1 126.2 1.2 46. BD ( 1) C 6- C 7 143.3 238.0 143.3 240.0 1.2 36.8 55.4 1.5 48. BD ( 1) C 7- C 8 113.8 165.5 115.0 166.5 1.5 67.4 344.5 1.5 49. BD ( 2) C 7- C 8 113.8 165.5 53.2 235.0 89.2 52.3 236.9 89.0 52. BD ( 1) C 15- C 16 21.7 290.4 21.7 295.1 1.7 158.6 106.9 1.3 53. BD ( 1) C 15- C 20 122.5 200.3 124.3 200.2 1.8 58.9 20.0 1.5 54. BD ( 2) C 15- C 20 122.5 200.3 69.6 125.4 88.9 68.8 122.7 88.5 55. BD ( 1) C 16- C 17 66.6 222.7 65.1 222.9 1.5 111.8 42.5 1.6 56. BD ( 2) C 16- C 17 66.6 222.7 110.0 302.3 88.8 111.2 304.3 88.9 58. BD ( 1) C 17- C 18 122.4 199.8 120.9 200.6 1.7 56.2 19.1 1.6 60. BD ( 1) C 18- C 19 158.9 110.2 159.2 114.6 1.6 21.6 285.9 1.7 61. BD ( 2) C 18- C 19 158.9 110.2 111.2 304.1 89.4 68.6 123.2 89.3 63. BD ( 1) C 19- C 20 113.6 43.0 115.0 43.6 1.5 67.8 222.6 1.5 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 17. CR ( 3)Br 26 254. RY ( 3)Br 26 0.73 28.30 0.128 29. LP ( 1)Br 26 78. BD*( 1) C 4- H 13 0.59 1.16 0.023 30. LP ( 2)Br 26 68. BD*( 1) C 1- C 15 2.89 0.65 0.039 30. LP ( 2)Br 26 70. BD*( 1) C 1- H 27 1.00 0.74 0.024 30. LP ( 2)Br 26 89. BD*( 2) C 15- C 20 0.65 0.31 0.013 30. LP ( 2)Br 26 103. RY ( 3) C 1 0.58 1.14 0.023 31. LP ( 3)Br 26 67. BD*( 1) C 1- C 2 3.39 0.67 0.042 31. LP ( 3)Br 26 70. BD*( 1) C 1- H 27 0.99 0.74 0.024 31. LP ( 3)Br 26 78. BD*( 1) C 4- H 13 3.88 0.77 0.049 32. BD ( 1) C 1- C 2 68. BD*( 1) C 1- C 15 0.90 0.98 0.027 32. BD ( 1) C 1- C 2 70. BD*( 1) C 1- H 27 0.66 1.07 0.024 32. BD ( 1) C 1- C 2 71. BD*( 1) C 2- C 3 1.43 1.16 0.036 32. BD ( 1) C 1- C 2 75. BD*( 1) C 3- C 8 1.75 1.11 0.039 32. BD ( 1) C 1- C 2 88. BD*( 1) C 15- C 20 0.99 1.19 0.031 32. BD ( 1) C 1- C 2 89. BD*( 2) C 15- C 20 2.40 0.65 0.035 32. BD ( 1) C 1- C 2 121. RY ( 1) C 3 0.89 1.82 0.036 32. BD ( 1) C 1- C 2 122. RY ( 2) C 3 1.63 1.88 0.049 32. BD ( 1) C 1- C 2 189. RY ( 3) C 15 1.50 1.43 0.041 33. BD ( 1) C 1- C 15 67. BD*( 1) C 1- C 2 0.88 0.95 0.026 33. BD ( 1) C 1- C 15 70. BD*( 1) C 1- H 27 0.78 1.03 0.025 33. BD ( 1) C 1- C 15 71. BD*( 1) C 2- C 3 1.17 1.11 0.032 33. BD ( 1) C 1- C 15 72. BD*( 2) C 2- C 3 6.63 0.56 0.054 33. BD ( 1) C 1- C 15 87. BD*( 1) C 15- C 16 1.23 1.13 0.033 33. BD ( 1) C 1- C 15 88. BD*( 1) C 15- C 20 1.08 1.14 0.031 33. BD ( 1) C 1- C 15 90. BD*( 1) C 16- C 17 1.51 1.16 0.037 33. BD ( 1) C 1- C 15 98. BD*( 1) C 19- C 20 1.47 1.16 0.037 33. BD ( 1) C 1- C 15 112. RY ( 2) C 2 1.64 1.44 0.043 33. BD ( 1) C 1- C 15 197. RY ( 1) C 16 1.34 1.82 0.044 33. BD ( 1) C 1- C 15 237. RY ( 1) C 20 1.47 1.82 0.046 34. BD ( 1) C 1-Br 26 73. BD*( 1) C 2- H 14 1.64 0.96 0.035 34. BD ( 1) C 1-Br 26 88. BD*( 1) C 15- C 20 1.13 1.09 0.031 34. BD ( 1) C 1-Br 26 89. BD*( 2) C 15- C 20 2.20 0.55 0.031 34. BD ( 1) C 1-Br 26 111. RY ( 1) C 2 0.67 1.60 0.029 35. BD ( 1) C 1- H 27 71. BD*( 1) C 2- C 3 3.25 1.05 0.052 35. BD ( 1) C 1- H 27 72. BD*( 2) C 2- C 3 2.87 0.51 0.034 35. BD ( 1) C 1- H 27 87. BD*( 1) C 15- C 16 3.44 1.08 0.054 35. BD ( 1) C 1- H 27 188. RY ( 2) C 15 0.70 1.58 0.030 36. BD ( 1) C 2- C 3 67. BD*( 1) C 1- C 2 0.90 1.04 0.027 36. BD ( 1) C 2- C 3 73. BD*( 1) C 2- H 14 0.57 1.10 0.022 36. BD ( 1) C 2- C 3 74. BD*( 1) C 3- C 4 2.41 1.15 0.047 36. BD ( 1) C 2- C 3 75. BD*( 1) C 3- C 8 1.73 1.14 0.040 36. BD ( 1) C 2- C 3 76. BD*( 1) C 4- C 5 0.94 1.24 0.030 36. BD ( 1) C 2- C 3 83. BD*( 1) C 7- C 8 1.12 1.24 0.033 36. BD ( 1) C 2- C 3 101. RY ( 1) C 1 0.84 1.61 0.033 36. BD ( 1) C 2- C 3 102. RY ( 2) C 1 0.79 1.45 0.030 36. BD ( 1) C 2- C 3 131. RY ( 1) C 4 0.97 1.92 0.038 36. BD ( 1) C 2- C 3 171. RY ( 1) C 8 1.52 1.89 0.048 37. BD ( 2) C 2- C 3 68. BD*( 1) C 1- C 15 1.67 0.65 0.029 37. BD ( 2) C 2- C 3 69. BD*( 1) C 1-Br 26 0.54 0.32 0.012 37. BD ( 2) C 2- C 3 70. BD*( 1) C 1- H 27 0.97 0.74 0.024 37. BD ( 2) C 2- C 3 72. BD*( 2) C 2- C 3 9.70 0.27 0.046 37. BD ( 2) C 2- C 3 77. BD*( 2) C 4- C 5 23.52 0.31 0.076 37. BD ( 2) C 2- C 3 84. BD*( 2) C 7- C 8 26.10 0.30 0.079 37. BD ( 2) C 2- C 3 89. BD*( 2) C 15- C 20 1.07 0.31 0.016 37. BD ( 2) C 2- C 3 124. RY ( 4) C 3 0.55 1.56 0.026 37. BD ( 2) C 2- C 3 133. RY ( 3) C 4 1.70 1.58 0.046 37. BD ( 2) C 2- C 3 173. RY ( 3) C 8 1.46 1.83 0.046 38. BD ( 1) C 2- H 14 69. BD*( 1) C 1-Br 26 6.15 0.57 0.053 38. BD ( 1) C 2- H 14 74. BD*( 1) C 3- C 4 5.62 1.02 0.068 38. BD ( 1) C 2- H 14 75. BD*( 1) C 3- C 8 0.66 1.01 0.023 38. BD ( 1) C 2- H 14 101. RY ( 1) C 1 1.22 1.49 0.038 38. BD ( 1) C 2- H 14 121. RY ( 1) C 3 1.21 1.73 0.041 39. BD ( 1) C 3- C 4 71. BD*( 1) C 2- C 3 2.17 1.15 0.045 39. BD ( 1) C 3- C 4 73. BD*( 1) C 2- H 14 1.06 1.05 0.030 39. BD ( 1) C 3- C 4 75. BD*( 1) C 3- C 8 1.71 1.10 0.039 39. BD ( 1) C 3- C 4 76. BD*( 1) C 4- C 5 1.15 1.19 0.033 39. BD ( 1) C 3- C 4 78. BD*( 1) C 4- H 13 0.72 1.09 0.025 39. BD ( 1) C 3- C 4 80. BD*( 1) C 5- H 12 1.84 1.09 0.040 39. BD ( 1) C 3- C 4 86. BD*( 1) C 8- H 9 1.30 1.08 0.033 39. BD ( 1) C 3- C 4 111. RY ( 1) C 2 1.25 1.69 0.041 39. BD ( 1) C 3- C 4 141. RY ( 1) C 5 1.17 1.86 0.042 39. BD ( 1) C 3- C 4 142. RY ( 2) C 5 0.98 1.32 0.032 39. BD ( 1) C 3- C 4 171. RY ( 1) C 8 0.56 1.84 0.029 40. BD ( 1) C 3- C 8 67. BD*( 1) C 1- C 2 3.46 0.99 0.052 40. BD ( 1) C 3- C 8 71. BD*( 1) C 2- C 3 1.88 1.14 0.041 40. BD ( 1) C 3- C 8 74. BD*( 1) C 3- C 4 1.67 1.10 0.038 40. BD ( 1) C 3- C 8 78. BD*( 1) C 4- H 13 1.50 1.08 0.036 40. BD ( 1) C 3- C 8 83. BD*( 1) C 7- C 8 1.08 1.18 0.032 40. BD ( 1) C 3- C 8 85. BD*( 1) C 7- H 10 1.91 1.09 0.041 40. BD ( 1) C 3- C 8 86. BD*( 1) C 8- H 9 0.55 1.08 0.022 40. BD ( 1) C 3- C 8 111. RY ( 1) C 2 1.90 1.68 0.050 40. BD ( 1) C 3- C 8 131. RY ( 1) C 4 0.60 1.86 0.030 40. BD ( 1) C 3- C 8 161. RY ( 1) C 7 1.11 1.85 0.041 40. BD ( 1) C 3- C 8 162. RY ( 2) C 7 1.05 1.31 0.033 41. BD ( 1) C 4- C 5 71. BD*( 1) C 2- C 3 2.68 1.16 0.050 41. BD ( 1) C 4- C 5 74. BD*( 1) C 3- C 4 1.29 1.12 0.034 41. BD ( 1) C 4- C 5 78. BD*( 1) C 4- H 13 1.25 1.10 0.033 41. BD ( 1) C 4- C 5 79. BD*( 1) C 5- C 6 1.32 1.16 0.035 41. BD ( 1) C 4- C 5 80. BD*( 1) C 5- H 12 1.12 1.11 0.031 41. BD ( 1) C 4- C 5 82. BD*( 1) C 6- H 11 1.49 1.10 0.036 41. BD ( 1) C 4- C 5 121. RY ( 1) C 3 2.39 1.82 0.059 41. BD ( 1) C 4- C 5 151. RY ( 1) C 6 0.99 1.88 0.039 41. BD ( 1) C 4- C 5 152. RY ( 2) C 6 0.86 1.34 0.030 42. BD ( 2) C 4- C 5 66. LV ( 1) C 6 77.47 0.15 0.095 42. BD ( 2) C 4- C 5 72. BD*( 2) C 2- C 3 14.16 0.26 0.054 42. BD ( 2) C 4- C 5 77. BD*( 2) C 4- C 5 0.70 0.29 0.013 42. BD ( 2) C 4- C 5 124. RY ( 4) C 3 0.52 1.55 0.025 42. BD ( 2) C 4- C 5 143. RY ( 3) C 5 0.55 1.97 0.029 42. BD ( 2) C 4- C 5 153. RY ( 3) C 6 0.56 2.18 0.031 42. BD ( 2) C 4- C 5 154. RY ( 4) C 6 1.34 1.01 0.033 43. BD ( 1) C 4- H 13 75. BD*( 1) C 3- C 8 3.57 1.00 0.053 43. BD ( 1) C 4- H 13 76. BD*( 1) C 4- C 5 0.76 1.09 0.026 43. BD ( 1) C 4- H 13 79. BD*( 1) C 5- C 6 3.37 1.05 0.053 43. BD ( 1) C 4- H 13 121. RY ( 1) C 3 1.00 1.71 0.037 43. BD ( 1) C 4- H 13 141. RY ( 1) C 5 1.13 1.76 0.040 44. BD ( 1) C 5- C 6 76. BD*( 1) C 4- C 5 1.26 1.19 0.035 44. BD ( 1) C 5- C 6 78. BD*( 1) C 4- H 13 1.94 1.09 0.041 44. BD ( 1) C 5- C 6 80. BD*( 1) C 5- H 12 0.91 1.10 0.028 44. BD ( 1) C 5- C 6 81. BD*( 1) C 6- C 7 0.96 1.16 0.030 44. BD ( 1) C 5- C 6 82. BD*( 1) C 6- H 11 0.74 1.09 0.025 44. BD ( 1) C 5- C 6 85. BD*( 1) C 7- H 10 1.72 1.10 0.039 44. BD ( 1) C 5- C 6 131. RY ( 1) C 4 0.91 1.87 0.037 44. BD ( 1) C 5- C 6 132. RY ( 2) C 4 1.15 1.40 0.036 44. BD ( 1) C 5- C 6 161. RY ( 1) C 7 0.94 1.86 0.037 44. BD ( 1) C 5- C 6 162. RY ( 2) C 7 0.96 1.32 0.032 45. BD ( 1) C 5- H 12 74. BD*( 1) C 3- C 4 3.69 0.99 0.054 45. BD ( 1) C 5- H 12 76. BD*( 1) C 4- C 5 0.65 1.08 0.024 45. BD ( 1) C 5- H 12 81. BD*( 1) C 6- C 7 3.06 1.04 0.050 45. BD ( 1) C 5- H 12 131. RY ( 1) C 4 0.90 1.76 0.035 45. BD ( 1) C 5- H 12 151. RY ( 1) C 6 0.91 1.76 0.036 46. BD ( 1) C 6- C 7 79. BD*( 1) C 5- C 6 0.96 1.15 0.030 46. BD ( 1) C 6- C 7 80. BD*( 1) C 5- H 12 1.65 1.10 0.038 46. BD ( 1) C 6- C 7 82. BD*( 1) C 6- H 11 0.76 1.09 0.026 46. BD ( 1) C 6- C 7 83. BD*( 1) C 7- C 8 1.30 1.19 0.035 46. BD ( 1) C 6- C 7 85. BD*( 1) C 7- H 10 0.96 1.10 0.029 46. BD ( 1) C 6- C 7 86. BD*( 1) C 8- H 9 2.01 1.08 0.042 46. BD ( 1) C 6- C 7 141. RY ( 1) C 5 0.95 1.86 0.038 46. BD ( 1) C 6- C 7 142. RY ( 2) C 5 0.98 1.32 0.032 46. BD ( 1) C 6- C 7 171. RY ( 1) C 8 0.73 1.85 0.033 46. BD ( 1) C 6- C 7 172. RY ( 2) C 8 1.32 1.45 0.039 47. BD ( 1) C 6- H 11 76. BD*( 1) C 4- C 5 3.21 1.09 0.053 47. BD ( 1) C 6- H 11 83. BD*( 1) C 7- C 8 3.20 1.09 0.053 47. BD ( 1) C 6- H 11 141. RY ( 1) C 5 0.91 1.75 0.036 47. BD ( 1) C 6- H 11 161. RY ( 1) C 7 0.91 1.75 0.036 48. BD ( 1) C 7- C 8 71. BD*( 1) C 2- C 3 2.09 1.16 0.044 48. BD ( 1) C 7- C 8 75. BD*( 1) C 3- C 8 1.19 1.11 0.033 48. BD ( 1) C 7- C 8 81. BD*( 1) C 6- C 7 1.33 1.17 0.035 48. BD ( 1) C 7- C 8 82. BD*( 1) C 6- H 11 1.57 1.10 0.037 48. BD ( 1) C 7- C 8 85. BD*( 1) C 7- H 10 1.17 1.11 0.032 48. BD ( 1) C 7- C 8 86. BD*( 1) C 8- H 9 1.11 1.09 0.031 48. BD ( 1) C 7- C 8 122. RY ( 2) C 3 2.07 1.88 0.056 48. BD ( 1) C 7- C 8 151. RY ( 1) C 6 1.05 1.88 0.040 48. BD ( 1) C 7- C 8 152. RY ( 2) C 6 0.83 1.34 0.030 49. BD ( 2) C 7- C 8 66. LV ( 1) C 6 80.64 0.15 0.097 49. BD ( 2) C 7- C 8 72. BD*( 2) C 2- C 3 11.87 0.26 0.050 49. BD ( 2) C 7- C 8 84. BD*( 2) C 7- C 8 1.07 0.29 0.016 49. BD ( 2) C 7- C 8 153. RY ( 3) C 6 0.55 2.18 0.031 49. BD ( 2) C 7- C 8 154. RY ( 4) C 6 1.46 1.01 0.034 49. BD ( 2) C 7- C 8 163. RY ( 3) C 7 0.59 1.96 0.030 50. BD ( 1) C 7- H 10 75. BD*( 1) C 3- C 8 3.54 0.99 0.053 50. BD ( 1) C 7- H 10 79. BD*( 1) C 5- C 6 3.06 1.04 0.050 50. BD ( 1) C 7- H 10 83. BD*( 1) C 7- C 8 0.64 1.08 0.023 50. BD ( 1) C 7- H 10 151. RY ( 1) C 6 0.92 1.76 0.036 50. BD ( 1) C 7- H 10 171. RY ( 1) C 8 0.79 1.73 0.033 51. BD ( 1) C 8- H 9 74. BD*( 1) C 3- C 4 3.46 1.01 0.053 51. BD ( 1) C 8- H 9 81. BD*( 1) C 6- C 7 3.27 1.05 0.052 51. BD ( 1) C 8- H 9 83. BD*( 1) C 7- C 8 0.61 1.09 0.023 51. BD ( 1) C 8- H 9 122. RY ( 2) C 3 0.52 1.77 0.027 51. BD ( 1) C 8- H 9 161. RY ( 1) C 7 1.05 1.76 0.038 52. BD ( 1) C 15- C 16 68. BD*( 1) C 1- C 15 1.09 0.96 0.029 52. BD ( 1) C 15- C 16 88. BD*( 1) C 15- C 20 2.56 1.16 0.049 52. BD ( 1) C 15- C 16 90. BD*( 1) C 16- C 17 1.72 1.18 0.040 52. BD ( 1) C 15- C 16 92. BD*( 1) C 16- H 25 1.06 1.08 0.030 52. BD ( 1) C 15- C 16 94. BD*( 1) C 17- H 24 1.62 1.09 0.037 52. BD ( 1) C 15- C 16 100. BD*( 1) C 20- H 21 1.62 1.08 0.037 52. BD ( 1) C 15- C 16 101. RY ( 1) C 1 1.26 1.55 0.039 52. BD ( 1) C 15- C 16 207. RY ( 1) C 17 1.17 1.86 0.042 52. BD ( 1) C 15- C 16 208. RY ( 2) C 17 0.92 1.32 0.031 52. BD ( 1) C 15- C 16 237. RY ( 1) C 20 0.63 1.85 0.030 53. BD ( 1) C 15- C 20 68. BD*( 1) C 1- C 15 1.20 0.96 0.030 53. BD ( 1) C 15- C 20 69. BD*( 1) C 1-Br 26 1.23 0.63 0.025 53. BD ( 1) C 15- C 20 87. BD*( 1) C 15- C 16 2.50 1.16 0.048 53. BD ( 1) C 15- C 20 92. BD*( 1) C 16- H 25 1.69 1.08 0.038 53. BD ( 1) C 15- C 20 98. BD*( 1) C 19- C 20 1.61 1.18 0.039 53. BD ( 1) C 15- C 20 99. BD*( 1) C 19- H 22 1.62 1.09 0.037 53. BD ( 1) C 15- C 20 100. BD*( 1) C 20- H 21 1.07 1.08 0.030 53. BD ( 1) C 15- C 20 101. RY ( 1) C 1 1.08 1.55 0.037 53. BD ( 1) C 15- C 20 197. RY ( 1) C 16 0.70 1.84 0.032 53. BD ( 1) C 15- C 20 227. RY ( 1) C 19 1.12 1.86 0.041 53. BD ( 1) C 15- C 20 228. RY ( 2) C 19 0.95 1.32 0.032 54. BD ( 2) C 15- C 20 67. BD*( 1) C 1- C 2 2.89 0.64 0.038 54. BD ( 2) C 15- C 20 69. BD*( 1) C 1-Br 26 6.12 0.29 0.038 54. BD ( 2) C 15- C 20 72. BD*( 2) C 2- C 3 3.13 0.24 0.025 54. BD ( 2) C 15- C 20 91. BD*( 2) C 16- C 17 19.34 0.29 0.067 54. BD ( 2) C 15- C 20 96. BD*( 2) C 18- C 19 18.36 0.29 0.065 54. BD ( 2) C 15- C 20 199. RY ( 3) C 16 1.61 1.50 0.044 54. BD ( 2) C 15- C 20 229. RY ( 3) C 19 0.64 2.16 0.033 54. BD ( 2) C 15- C 20 230. RY ( 4) C 19 0.98 1.02 0.028 54. BD ( 2) C 15- C 20 240. RY ( 4) C 20 0.52 1.58 0.026 55. BD ( 1) C 16- C 17 68. BD*( 1) C 1- C 15 3.25 0.95 0.050 55. BD ( 1) C 16- C 17 87. BD*( 1) C 15- C 16 1.93 1.15 0.042 55. BD ( 1) C 16- C 17 92. BD*( 1) C 16- H 25 1.20 1.07 0.032 55. BD ( 1) C 16- C 17 93. BD*( 1) C 17- C 18 1.45 1.17 0.037 55. BD ( 1) C 16- C 17 94. BD*( 1) C 17- H 24 1.01 1.08 0.029 55. BD ( 1) C 16- C 17 97. BD*( 1) C 18- H 23 1.74 1.08 0.039 55. BD ( 1) C 16- C 17 187. RY ( 1) C 15 1.96 1.85 0.054 55. BD ( 1) C 16- C 17 217. RY ( 1) C 18 0.93 1.86 0.037 55. BD ( 1) C 16- C 17 218. RY ( 2) C 18 0.87 1.31 0.030 56. BD ( 2) C 16- C 17 89. BD*( 2) C 15- C 20 20.47 0.27 0.067 56. BD ( 2) C 16- C 17 96. BD*( 2) C 18- C 19 20.71 0.29 0.069 56. BD ( 2) C 16- C 17 210. RY ( 4) C 17 0.58 1.12 0.023 56. BD ( 2) C 16- C 17 220. RY ( 4) C 18 1.63 0.97 0.035 57. BD ( 1) C 16- H 25 87. BD*( 1) C 15- C 16 0.53 1.05 0.021 57. BD ( 1) C 16- H 25 88. BD*( 1) C 15- C 20 3.67 1.05 0.055 57. BD ( 1) C 16- H 25 90. BD*( 1) C 16- C 17 0.60 1.07 0.023 57. BD ( 1) C 16- H 25 93. BD*( 1) C 17- C 18 2.98 1.07 0.050 57. BD ( 1) C 16- H 25 187. RY ( 1) C 15 1.17 1.75 0.040 57. BD ( 1) C 16- H 25 207. RY ( 1) C 17 1.03 1.75 0.038 58. BD ( 1) C 17- C 18 90. BD*( 1) C 16- C 17 1.45 1.17 0.037 58. BD ( 1) C 17- C 18 92. BD*( 1) C 16- H 25 1.95 1.07 0.041 58. BD ( 1) C 17- C 18 94. BD*( 1) C 17- H 24 1.02 1.08 0.030 58. BD ( 1) C 17- C 18 95. BD*( 1) C 18- C 19 1.34 1.16 0.035 58. BD ( 1) C 17- C 18 97. BD*( 1) C 18- H 23 0.96 1.08 0.029 58. BD ( 1) C 17- C 18 99. BD*( 1) C 19- H 22 1.85 1.08 0.040 58. BD ( 1) C 17- C 18 197. RY ( 1) C 16 0.71 1.83 0.032 58. BD ( 1) C 17- C 18 198. RY ( 2) C 16 1.26 1.40 0.037 58. BD ( 1) C 17- C 18 227. RY ( 1) C 19 0.93 1.85 0.037 58. BD ( 1) C 17- C 18 228. RY ( 2) C 19 0.94 1.31 0.031 59. BD ( 1) C 17- H 24 87. BD*( 1) C 15- C 16 3.39 1.04 0.053 59. BD ( 1) C 17- H 24 90. BD*( 1) C 16- C 17 0.50 1.07 0.021 59. BD ( 1) C 17- H 24 95. BD*( 1) C 18- C 19 3.08 1.06 0.051 59. BD ( 1) C 17- H 24 197. RY ( 1) C 16 0.75 1.72 0.032 59. BD ( 1) C 17- H 24 217. RY ( 1) C 18 0.91 1.76 0.036 60. BD ( 1) C 18- C 19 93. BD*( 1) C 17- C 18 1.34 1.16 0.035 60. BD ( 1) C 18- C 19 94. BD*( 1) C 17- H 24 1.85 1.08 0.040 60. BD ( 1) C 18- C 19 97. BD*( 1) C 18- H 23 0.96 1.08 0.029 60. BD ( 1) C 18- C 19 98. BD*( 1) C 19- C 20 1.43 1.17 0.037 60. BD ( 1) C 18- C 19 99. BD*( 1) C 19- H 22 1.02 1.08 0.030 60. BD ( 1) C 18- C 19 100. BD*( 1) C 20- H 21 1.92 1.07 0.040 60. BD ( 1) C 18- C 19 207. RY ( 1) C 17 0.91 1.85 0.037 60. BD ( 1) C 18- C 19 208. RY ( 2) C 17 0.98 1.31 0.032 60. BD ( 1) C 18- C 19 237. RY ( 1) C 20 0.79 1.84 0.034 60. BD ( 1) C 18- C 19 238. RY ( 2) C 20 1.14 1.38 0.035 61. BD ( 2) C 18- C 19 89. BD*( 2) C 15- C 20 23.21 0.27 0.070 61. BD ( 2) C 18- C 19 91. BD*( 2) C 16- C 17 19.62 0.28 0.066 61. BD ( 2) C 18- C 19 210. RY ( 4) C 17 1.87 1.11 0.041 61. BD ( 2) C 18- C 19 240. RY ( 4) C 20 1.64 1.57 0.045 62. BD ( 1) C 18- H 23 90. BD*( 1) C 16- C 17 3.18 1.07 0.052 62. BD ( 1) C 18- H 23 98. BD*( 1) C 19- C 20 3.17 1.07 0.052 62. BD ( 1) C 18- H 23 207. RY ( 1) C 17 0.91 1.75 0.036 62. BD ( 1) C 18- H 23 227. RY ( 1) C 19 0.92 1.75 0.036 63. BD ( 1) C 19- C 20 68. BD*( 1) C 1- C 15 3.27 0.95 0.050 63. BD ( 1) C 19- C 20 88. BD*( 1) C 15- C 20 1.83 1.15 0.041 63. BD ( 1) C 19- C 20 95. BD*( 1) C 18- C 19 1.44 1.17 0.037 63. BD ( 1) C 19- C 20 97. BD*( 1) C 18- H 23 1.76 1.08 0.039 63. BD ( 1) C 19- C 20 99. BD*( 1) C 19- H 22 0.99 1.08 0.029 63. BD ( 1) C 19- C 20 100. BD*( 1) C 20- H 21 1.12 1.07 0.031 63. BD ( 1) C 19- C 20 187. RY ( 1) C 15 0.87 1.85 0.036 63. BD ( 1) C 19- C 20 188. RY ( 2) C 15 1.69 1.65 0.047 63. BD ( 1) C 19- C 20 217. RY ( 1) C 18 0.94 1.86 0.037 63. BD ( 1) C 19- C 20 218. RY ( 2) C 18 0.86 1.31 0.030 64. BD ( 1) C 19- H 22 88. BD*( 1) C 15- C 20 3.37 1.04 0.053 64. BD ( 1) C 19- H 22 93. BD*( 1) C 17- C 18 3.09 1.06 0.051 64. BD ( 1) C 19- H 22 217. RY ( 1) C 18 0.92 1.76 0.036 64. BD ( 1) C 19- H 22 237. RY ( 1) C 20 0.79 1.73 0.033 65. BD ( 1) C 20- H 21 87. BD*( 1) C 15- C 16 3.66 1.05 0.055 65. BD ( 1) C 20- H 21 88. BD*( 1) C 15- C 20 0.54 1.05 0.021 65. BD ( 1) C 20- H 21 95. BD*( 1) C 18- C 19 2.99 1.07 0.050 65. BD ( 1) C 20- H 21 98. BD*( 1) C 19- C 20 0.58 1.07 0.022 65. BD ( 1) C 20- H 21 187. RY ( 1) C 15 1.11 1.75 0.039 65. BD ( 1) C 20- H 21 227. RY ( 1) C 19 0.97 1.76 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H12Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.29536 2. CR ( 1) C 2 2.00000 -10.30778 3. CR ( 1) C 3 2.00000 -10.26299 4. CR ( 1) C 4 2.00000 -10.25057 5. CR ( 1) C 5 2.00000 -10.23479 6. CR ( 1) C 6 2.00000 -10.25666 7. CR ( 1) C 7 2.00000 -10.23428 8. CR ( 1) C 8 2.00000 -10.25535 9. CR ( 1) C 15 2.00000 -10.23986 10. CR ( 1) C 16 2.00000 -10.21767 11. CR ( 1) C 17 2.00000 -10.20986 12. CR ( 1) C 18 2.00000 -10.21240 13. CR ( 1) C 19 2.00000 -10.21017 14. CR ( 1) C 20 2.00000 -10.21689 15. CR ( 1)Br 26 2.00000 -475.16834 16. CR ( 2)Br 26 2.00000 -50.56221 17. CR ( 3)Br 26 1.99984 -27.66721 254(g) 18. CR ( 4)Br 26 2.00000 -22.86092 19. CR ( 5)Br 26 1.99999 -40.08819 20. CR ( 6)Br 26 2.00000 -22.86945 21. CR ( 7)Br 26 1.99997 -40.09186 22. CR ( 8)Br 26 2.00000 -22.86379 23. CR ( 9)Br 26 1.99999 -40.08945 24. CR (10)Br 26 2.00000 -2.66436 25. CR (11)Br 26 2.00000 -2.65926 26. CR (12)Br 26 1.99999 -2.66702 27. CR (13)Br 26 1.99999 -2.66440 28. CR (14)Br 26 2.00000 -2.66267 29. LP ( 1)Br 26 1.99444 -0.70167 78(r) 30. LP ( 2)Br 26 1.97574 -0.30353 68(v),70(v),89(r),103(v) 31. LP ( 3)Br 26 1.96445 -0.30367 78(r),67(v),70(v) 32. BD ( 1) C 1- C 2 1.98078 -0.63805 89(v),75(v),122(v),189(v) 71(g),88(v),68(g),121(v) 70(g) 33. BD ( 1) C 1- C 15 1.94058 -0.58893 72(v),112(v),90(v),98(v) 237(v),197(v),87(g),71(v) 88(g),67(g),70(g) 34. BD ( 1) C 1-Br 26 1.98084 -0.53774 89(v),73(v),88(v),111(v) 35. BD ( 1) C 1- H 27 1.96339 -0.53479 87(v),71(v),72(v),188(v) 36. BD ( 1) C 2- C 3 1.98267 -0.67410 74(g),75(g),171(v),83(v) 131(v),76(v),67(g),101(v) 102(v),73(g) 37. BD ( 2) C 2- C 3 1.54232 -0.30358 84(v),77(v),72(g),133(v) 68(v),173(v),89(r),70(v) 124(g),69(v) 38. BD ( 1) C 2- H 14 1.96484 -0.54491 69(v),74(v),101(v),121(v) 75(v) 39. BD ( 1) C 3- C 4 1.97686 -0.62690 71(g),80(v),75(g),86(v) 111(v),141(v),76(g),73(v) 142(v),78(g),171(v) 40. BD ( 1) C 3- C 8 1.97494 -0.62253 67(v),85(v),111(v),71(g) 74(g),78(v),161(v),83(g) 162(v),131(v),86(g) 41. BD ( 1) C 4- C 5 1.98271 -0.63919 71(v),121(v),82(v),79(g) 74(g),78(g),80(g),151(v) 152(v) 42. BD ( 2) C 4- C 5 1.65056 -0.29023 66(v),72(v),154(v),77(g) 153(v),143(g),124(v) 43. BD ( 1) C 4- H 13 1.98151 -0.52784 75(v),79(v),141(v),121(v) 76(g) 44. BD ( 1) C 5- C 6 1.98377 -0.62994 78(v),85(v),76(g),132(v) 81(g),162(v),161(v),131(v) 80(g),82(g) 45. BD ( 1) C 5- H 12 1.98174 -0.51519 74(v),81(v),151(v),131(v) 76(g) 46. BD ( 1) C 6- C 7 1.98336 -0.63118 86(v),80(v),172(v),83(g) 142(v),85(g),79(g),141(v) 82(g),171(v) 47. BD ( 1) C 6- H 11 1.98353 -0.52425 76(v),83(v),161(v),141(v) 48. BD ( 1) C 7- C 8 1.98319 -0.64122 71(v),122(v),82(v),81(g) 75(g),85(g),86(g),151(v) 152(v) 49. BD ( 2) C 7- C 8 1.63560 -0.29052 66(v),72(v),154(v),84(g) 163(g),153(v) 50. BD ( 1) C 7- H 10 1.98159 -0.51609 75(v),79(v),151(v),171(v) 83(g) 51. BD ( 1) C 8- H 9 1.98241 -0.52864 74(v),81(v),161(v),83(g) 122(v) 52. BD ( 1) C 15- C 16 1.97672 -0.61223 88(g),90(g),94(v),100(v) 101(v),207(v),68(g),92(g) 208(v),237(v) 53. BD ( 1) C 15- C 20 1.97326 -0.61133 87(g),92(v),99(v),98(g) 69(v),68(g),227(v),101(v) 100(g),228(v),197(v) 54. BD ( 2) C 15- C 20 1.64108 -0.27048 91(v),96(v),69(v),72(r) 67(v),199(v),230(v),229(v) 240(g) 55. BD ( 1) C 16- C 17 1.97859 -0.60352 68(v),187(v),87(g),97(v) 93(g),92(g),94(g),217(v) 218(v) 56. BD ( 2) C 16- C 17 1.65344 -0.26348 96(v),89(v),220(v),210(g) 57. BD ( 1) C 16- H 25 1.98170 -0.50460 88(v),93(v),187(v),207(v) 90(g),87(g) 58. BD ( 1) C 17- C 18 1.98219 -0.60002 92(v),99(v),90(g),95(g) 198(v),94(g),97(g),228(v) 227(v),197(v) 59. BD ( 1) C 17- H 24 1.98253 -0.49537 87(v),95(v),217(v),197(v) 90(g) 60. BD ( 1) C 18- C 19 1.98220 -0.60029 100(v),94(v),98(g),93(g) 238(v),99(g),208(v),97(g) 207(v),237(v) 61. BD ( 2) C 18- C 19 1.61954 -0.25856 89(v),91(v),210(v),240(v) 62. BD ( 1) C 18- H 23 1.98302 -0.49629 90(v),98(v),227(v),207(v) 63. BD ( 1) C 19- C 20 1.97801 -0.60255 68(v),88(g),97(v),188(v) 95(g),100(g),99(g),217(v) 187(v),218(v) 64. BD ( 1) C 19- H 22 1.98203 -0.49550 88(v),93(v),217(v),237(v) 65. BD ( 1) C 20- H 21 1.98203 -0.50180 87(v),95(v),187(v),227(v) 98(g),88(g) ------ non-Lewis ---------------------------------- 66. LV ( 1) C 6 0.80755 -0.14481 67. BD*( 1) C 1- C 2 0.02712 0.36458 68. BD*( 1) C 1- C 15 0.03320 0.34438 69. BD*( 1) C 1-Br 26 0.05560 0.02048 70. BD*( 1) C 1- H 27 0.01537 0.43654 71. BD*( 1) C 2- C 3 0.02067 0.52012 72. BD*( 2) C 2- C 3 0.13482 -0.02877 73. BD*( 1) C 2- H 14 0.01152 0.42212 74. BD*( 1) C 3- C 4 0.02636 0.47780 75. BD*( 1) C 3- C 8 0.02167 0.46915 76. BD*( 1) C 4- C 5 0.01236 0.56377 77. BD*( 2) C 4- C 5 0.18013 0.00227 78. BD*( 1) C 4- H 13 0.02144 0.46152 79. BD*( 1) C 5- C 6 0.01418 0.52046 80. BD*( 1) C 5- H 12 0.01161 0.46640 81. BD*( 1) C 6- C 7 0.01393 0.52551 82. BD*( 1) C 6- H 11 0.01020 0.46174 83. BD*( 1) C 7- C 8 0.01167 0.56170 84. BD*( 2) C 7- C 8 0.19001 0.00000 85. BD*( 1) C 7- H 10 0.01176 0.46597 86. BD*( 1) C 8- H 9 0.01061 0.45364 87. BD*( 1) C 15- C 16 0.02270 0.54433 88. BD*( 1) C 15- C 20 0.02166 0.54733 89. BD*( 2) C 15- C 20 0.37791 0.00959 90. BD*( 1) C 16- C 17 0.01311 0.56993 91. BD*( 2) C 16- C 17 0.29353 0.02006 92. BD*( 1) C 16- H 25 0.01293 0.46646 93. BD*( 1) C 17- C 18 0.01409 0.56338 94. BD*( 1) C 17- H 24 0.01139 0.47746 95. BD*( 1) C 18- C 19 0.01401 0.56349 96. BD*( 2) C 18- C 19 0.30820 0.02156 97. BD*( 1) C 18- H 23 0.01135 0.47785 98. BD*( 1) C 19- C 20 0.01299 0.56896 99. BD*( 1) C 19- H 22 0.01134 0.47738 100. BD*( 1) C 20- H 21 0.01182 0.46715 101. RY ( 1) C 1 0.00759 0.94015 102. RY ( 2) C 1 0.00407 0.77393 103. RY ( 3) C 1 0.00320 0.83491 104. RY ( 4) C 1 0.00114 1.74652 105. RY ( 5) C 1 0.00040 1.57098 106. RY ( 6) C 1 0.00028 1.95000 107. RY ( 7) C 1 0.00013 2.02622 108. RY ( 8) C 1 0.00011 1.98854 109. RY ( 9) C 1 0.00004 2.02834 110. RY (10) C 1 0.00001 4.15010 111. RY ( 1) C 2 0.00604 1.05925 112. RY ( 2) C 2 0.00241 0.84697 113. RY ( 3) C 2 0.00152 0.92798 114. RY ( 4) C 2 0.00092 1.17649 115. RY ( 5) C 2 0.00056 1.74168 116. RY ( 6) C 2 0.00014 2.18185 117. RY ( 7) C 2 0.00005 2.27624 118. RY ( 8) C 2 0.00002 2.33578 119. RY ( 9) C 2 0.00002 2.64174 120. RY (10) C 2 0.00001 2.61795 121. RY ( 1) C 3 0.00597 1.18560 122. RY ( 2) C 3 0.00442 1.24238 123. RY ( 3) C 3 0.00063 1.83908 124. RY ( 4) C 3 0.00039 1.25573 125. RY ( 5) C 3 0.00030 1.24466 126. RY ( 6) C 3 0.00019 1.71340 127. RY ( 7) C 3 0.00013 2.39135 128. RY ( 8) C 3 0.00008 2.68080 129. RY ( 9) C 3 0.00002 3.04141 130. RY (10) C 3 0.00000 2.26446 131. RY ( 1) C 4 0.00425 1.24119 132. RY ( 2) C 4 0.00250 0.76558 133. RY ( 3) C 4 0.00071 1.27405 134. RY ( 4) C 4 0.00036 1.28613 135. RY ( 5) C 4 0.00018 1.25290 136. RY ( 6) C 4 0.00009 2.18641 137. RY ( 7) C 4 0.00004 3.74070 138. RY ( 8) C 4 0.00002 2.47887 139. RY ( 9) C 4 0.00001 1.72040 140. RY (10) C 4 0.00000 2.27129 141. RY ( 1) C 5 0.00501 1.22849 142. RY ( 2) C 5 0.00251 0.69292 143. RY ( 3) C 5 0.00036 1.67879 144. RY ( 4) C 5 0.00029 0.89583 145. RY ( 5) C 5 0.00018 1.36443 146. RY ( 6) C 5 0.00011 1.94239 147. RY ( 7) C 5 0.00004 4.13490 148. RY ( 8) C 5 0.00001 2.15781 149. RY ( 9) C 5 0.00000 2.21844 150. RY (10) C 5 0.00000 1.74470 151. RY ( 1) C 6 0.00476 1.24342 152. RY ( 2) C 6 0.00210 0.70013 153. RY ( 3) C 6 0.00057 1.88846 154. RY ( 4) C 6 0.00018 0.71675 155. RY ( 5) C 6 0.00014 2.25298 156. RY ( 6) C 6 0.00011 1.20455 157. RY ( 7) C 6 0.00003 3.89464 158. RY ( 8) C 6 0.00000 2.12784 159. RY ( 9) C 6 0.00000 2.28321 160. RY (10) C 6 0.00000 1.63121 161. RY ( 1) C 7 0.00485 1.22829 162. RY ( 2) C 7 0.00254 0.68535 163. RY ( 3) C 7 0.00034 1.66736 164. RY ( 4) C 7 0.00030 0.90075 165. RY ( 5) C 7 0.00016 1.53928 166. RY ( 6) C 7 0.00010 1.83046 167. RY ( 7) C 7 0.00005 4.10187 168. RY ( 8) C 7 0.00000 2.11802 169. RY ( 9) C 7 0.00000 1.71075 170. RY (10) C 7 0.00000 2.26936 171. RY ( 1) C 8 0.00484 1.21715 172. RY ( 2) C 8 0.00231 0.81497 173. RY ( 3) C 8 0.00076 1.52181 174. RY ( 4) C 8 0.00028 1.04024 175. RY ( 5) C 8 0.00019 1.17140 176. RY ( 6) C 8 0.00008 2.39196 177. RY ( 7) C 8 0.00003 3.41904 178. RY ( 8) C 8 0.00001 2.61074 179. RY ( 9) C 8 0.00000 1.74727 180. RY (10) C 8 0.00000 2.19278 181. RY ( 1) H 9 0.00084 0.57297 182. RY ( 1) H 10 0.00064 0.55552 183. RY ( 1) H 11 0.00065 0.55267 184. RY ( 1) H 12 0.00065 0.55634 185. RY ( 1) H 13 0.00181 0.65147 186. RY ( 1) H 14 0.00129 0.60485 187. RY ( 1) C 15 0.00484 1.24827 188. RY ( 2) C 15 0.00380 1.04891 189. RY ( 3) C 15 0.00253 0.79051 190. RY ( 4) C 15 0.00082 1.88808 191. RY ( 5) C 15 0.00076 1.28571 192. RY ( 6) C 15 0.00022 2.12596 193. RY ( 7) C 15 0.00020 2.05480 194. RY ( 8) C 15 0.00005 4.18376 195. RY ( 9) C 15 0.00003 2.25736 196. RY (10) C 15 0.00002 2.20966 197. RY ( 1) C 16 0.00476 1.22688 198. RY ( 2) C 16 0.00249 0.79580 199. RY ( 3) C 16 0.00080 1.23330 200. RY ( 4) C 16 0.00047 1.35329 201. RY ( 5) C 16 0.00019 1.09841 202. RY ( 6) C 16 0.00009 2.37259 203. RY ( 7) C 16 0.00004 3.37756 204. RY ( 8) C 16 0.00002 2.77615 205. RY ( 9) C 16 0.00001 1.89464 206. RY (10) C 16 0.00000 2.27054 207. RY ( 1) C 17 0.00488 1.24960 208. RY ( 2) C 17 0.00253 0.70937 209. RY ( 3) C 17 0.00058 1.77396 210. RY ( 4) C 17 0.00036 0.85277 211. RY ( 5) C 17 0.00017 1.26153 212. RY ( 6) C 17 0.00011 2.11535 213. RY ( 7) C 17 0.00004 4.14509 214. RY ( 8) C 17 0.00000 2.03965 215. RY ( 9) C 17 0.00000 1.82515 216. RY (10) C 17 0.00000 2.32191 217. RY ( 1) C 18 0.00458 1.26084 218. RY ( 2) C 18 0.00221 0.70814 219. RY ( 3) C 18 0.00061 1.91942 220. RY ( 4) C 18 0.00036 0.70673 221. RY ( 5) C 18 0.00012 2.32705 222. RY ( 6) C 18 0.00011 1.02620 223. RY ( 7) C 18 0.00004 4.16331 224. RY ( 8) C 18 0.00000 2.13182 225. RY ( 9) C 18 0.00000 1.70377 226. RY (10) C 18 0.00000 2.30596 227. RY ( 1) C 19 0.00478 1.25347 228. RY ( 2) C 19 0.00247 0.70882 229. RY ( 3) C 19 0.00057 1.88481 230. RY ( 4) C 19 0.00038 0.74706 231. RY ( 5) C 19 0.00015 1.37176 232. RY ( 6) C 19 0.00011 1.97763 233. RY ( 7) C 19 0.00004 4.17672 234. RY ( 8) C 19 0.00000 2.13876 235. RY ( 9) C 19 0.00000 2.08221 236. RY (10) C 19 0.00000 1.95089 237. RY ( 1) C 20 0.00489 1.23503 238. RY ( 2) C 20 0.00222 0.77875 239. RY ( 3) C 20 0.00084 1.26219 240. RY ( 4) C 20 0.00042 1.31416 241. RY ( 5) C 20 0.00017 1.04092 242. RY ( 6) C 20 0.00009 2.33174 243. RY ( 7) C 20 0.00004 3.84965 244. RY ( 8) C 20 0.00001 2.23629 245. RY ( 9) C 20 0.00001 2.07370 246. RY (10) C 20 0.00000 2.22836 247. RY ( 1) H 21 0.00083 0.58347 248. RY ( 1) H 22 0.00071 0.56957 249. RY ( 1) H 23 0.00070 0.56947 250. RY ( 1) H 24 0.00071 0.56930 251. RY ( 1) H 25 0.00123 0.63710 252. RY ( 1)Br 26 0.00121 0.54795 253. RY ( 2)Br 26 0.00110 0.53840 254. RY ( 3)Br 26 0.00061 0.63606 255. RY ( 4)Br 26 0.00024 0.72377 256. RY ( 5)Br 26 0.00011 1.07023 257. RY ( 6)Br 26 0.00009 0.63306 258. RY ( 7)Br 26 0.00004 4.59677 259. RY ( 8)Br 26 0.00003 2.02714 260. RY ( 9)Br 26 0.00002 1.93115 261. RY (10)Br 26 0.00001 1.97929 262. RY (11)Br 26 0.00000 31.24006 263. RY (12)Br 26 0.00000 43.84565 264. RY ( 1) H 27 0.00156 0.61676 ------------------------------- Total Lewis 127.06785 ( 97.7445%) Valence non-Lewis 2.77885 ( 2.1376%) Rydberg non-Lewis 0.15330 ( 0.1179%) ------------------------------- Total unit 1 130.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 22 initial TOPO matrices: NLS = 1; NBI = 21; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 14/18 0.07404535 18 22 0 1313 0 1.578 1.238 2 179/1144 0.07273457 201 1512 -68 370 0 0.073 0.037 3 170/1571 0.07264227 97 1068 -122 1262 0 0.026 0.009 QPNRT(170/1571): D(0)=0.10540593; D(w)=0.07264227; dbmax=0.026; dbrms=0.009 Timing(sec): search=135.30; Gram matrix=150.81; minimize=8.29; other=4.20 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 26. Br 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 1 1 2. C 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 15. C 0 0 2 0 0 0 0 0 0 0 16. C 0 0 0 0 0 0 0 1 0 0 17. C 1 0 0 0 0 0 1 0 0 0 18. C 0 2 0 0 0 1 0 0 0 0 19. C 2 0 1 0 1 0 0 0 0 0 20. C 0 1 0 1 0 0 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 0 22. H 0 1 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 26. Br 0 0 0 0 0 0 0 0 3 0 27. H 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 3.01 2 2.96 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 2.95 C 2- C 3, ( C 3- C 4) 4 2.91 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 5 2.86 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 6 2.86 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 7 2.85 C 2- C 3, ( C 3- C 4), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 8 2.76 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 9 2.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, C 20- H 25, C 2 10 2.20 C 1- C 2, ( C 1- H 27) 11 2.12 C 1- C 2, ( C 1-Br 26), ( C 2- H 14), Br 26 12 2.10 C 1- C 2, ( C 1- H 27), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 13 2.00 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- H 21), C 2 14 1.97 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 15 1.95 C 2- C 15, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 16 1.90 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 23), C 19- C 20 17 1.82 C 1- C 2, ( C 1- C 15), ( C 2- C 3), ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3, C 4, (Br 26) 18 1.74 C 2- C 15, ( C 15- C 20) 19 1.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 20 1.37 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 21 1.32 C 1- C 2, ( C 1-Br 26), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 22 1.31 ( C 1- C 15), C 15- C 20, ( C 19- C 20), C 19 23 1.29 C 1- C 15, ( C 1-Br 26), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 24 1.28 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, (Br 26) 25 1.20 C 2- C 3, ( C 3- C 4), ( C 4- H 13), C 4-Br 26, H 13, (Br 26) 26 1.19 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, H 24 27 1.16 C 1- C 2, ( C 1-Br 26), ( C 2- H 14), H 14 28 1.10 C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4 29 1.03 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 17- H 24), ( C 18- C 19), C 19- C 20, C 15 30 1.00 C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 31 0.93 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 2 32 0.90 ( C 4- C 5), C 2 33 0.84 C 1- C 2, ( C 1- C 15), ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 7, (Br 26) 34 0.84 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- C 8), C 1 35 0.84 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 36 0.83 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), C 15, (Br 26) 37 0.81 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 38 0.80 ( C 4- C 5), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 39 0.80 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 40 0.78 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19 41 0.78 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 42 0.74 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 43 0.72 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 44 0.71 C 2- C 3, ( C 3- C 4), ( C 6- H 11), C 4 45 0.71 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 1 46 0.68 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 47 0.67 C 1- C 2, ( C 1-Br 26), ( C 2- H 14), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, Br 26 48 0.66 C 1- C 2, ( C 1- H 27), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 49 0.64 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 5 50 0.62 C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6 51 0.61 C 2- C 3, ( C 3- C 4), ( C 6- H 11), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 52 0.60 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 53 0.58 C 1- C 2, ( C 1-Br 26), ( C 2- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), Br 26 54 0.55 C 1- C 2, ( C 1- H 27), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 55 0.52 C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 56 0.52 C 2- C 3, ( C 3- C 4), ( C 4- H 13), C 4-Br 26, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 13, (Br 26) 57 0.50 C 1- C 2, ( C 1- C 15), ( C 2- C 3), ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2, C 3, (Br 26) 58 0.48 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), C 7 59 0.48 C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 60 0.48 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), C 4, C 5 61 0.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), C 2 62 0.45 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 63 0.43 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 64 0.42 C 1- C 2, ( C 1- C 15), ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2, (Br 26) 65 0.42 C 2- C 3, ( C 3- C 4), C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 66 0.41 ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 67 0.41 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 68 0.41 C 2- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 69 0.39 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 7 70 0.38 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4, C 5 71 0.37 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 72 0.36 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 73 0.35 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 74 0.35 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 3, C 8 75 0.34 C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 76 0.33 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 77 0.33 C 1- C 2, ( C 1- H 27), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 27 78 0.33 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 79 0.32 C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 80 0.31 ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 81 0.31 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 82 0.30 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 83 0.30 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 84 0.29 ( C 2- C 3), ( C 3- C 8), C 2, C 3 85 0.27 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 10 86 0.27 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 87 0.27 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 88 0.27 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11 89 0.27 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3, C 8 90 0.27 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 91 0.26 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), C 18, (Br 26) 92 0.26 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 93 0.26 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 94 0.26 C 2- C 3, ( C 3- C 4), C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 95 0.25 C 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3, C 8 96 0.25 C 2- C 3, ( C 3- C 4), ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 97 0.25 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 98 0.24 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), H 12 99 0.24 ( C 17- C 18), C 18- C 19, ( C 19- H 22), C 17 100 0.24 C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), H 12 101 0.24 C 2- C 3, ( C 3- C 4), ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 102 0.24 ( C 15- C 16), C 15- C 20, ( C 20- H 21), C 16 103 0.23 C 2- C 3, ( C 3- C 4), ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 104 0.23 ( C 15- C 16), C 16- C 17, ( C 17- H 24), C 15 105 0.22 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), C 2, C 18 106 0.22 C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 107 0.21 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 108 0.20 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 9 109 0.20 ( C 1- C 15), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8, (Br 26) 110 0.20 ( C 2- C 3), ( C 3- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2, C 3 111 0.19 C 2- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20) 112 0.18 C 2- C 3, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7, C 8 113 0.18 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 17- C 18), C 18- C 19, ( C 19- H 22), C 17 114 0.18 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, ( C 20- H 21), C 16 115 0.18 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 116 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 11 117 0.17 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 11 118 0.17 ( C 15- C 16), C 16- C 17, ( C 17- H 24), H 24 119 0.17 C 2- C 3, ( C 3- C 4), ( C 17- C 18), C 18- C 19, ( C 19- H 22), C 17 120 0.17 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 16- C 17, ( C 17- H 24), C 15 121 0.17 C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 15- C 20, ( C 20- H 21), C 16 122 0.17 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 123 0.17 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 124 0.16 C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 125 0.16 C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 16- C 17, ( C 17- H 24), C 15 126 0.16 C 1- C 2, ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), C 15-Br 26, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), H 21, (Br 26) 127 0.16 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 128 0.16 C 16- C 17, ( C 16- H 25), ( C 17- C 18), C 18 129 0.16 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- C 8), C 8 130 0.15 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 10 131 0.15 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 12 132 0.14 C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 12 133 0.14 C 2- C 3, ( C 3- C 4), ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 134 0.13 C 2- C 3, ( C 3- C 4), ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 9 135 0.13 C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), H 12 136 0.13 C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 137 0.12 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 138 0.12 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 139 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), C 2, H 21 140 0.12 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 141 0.12 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 16- C 17, ( C 17- H 24), H 24 142 0.11 C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 143 0.11 C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 16- C 17, ( C 17- H 24), H 24 144 0.10 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- H 25), ( C 17- C 18), C 18 145 0.10 C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 others 1.09 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0215 1.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.1790 0.1315 1.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0087 --- 1.2818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1703 --- 0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4310 0.0421 1.2332 0.0000 0.0000 0.0000 1.2320 0.0000 c 0.0000 1.2818 --- 1.1394 0.0000 0.0000 0.0000 1.1415 0.0000 i 0.0000 0.1493 --- 0.0939 0.0000 0.0000 0.0000 0.0905 0.0000 4. C t 0.0000 0.0000 1.2332 0.0610 1.5572 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1394 --- 1.4876 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0939 --- 0.0696 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5572 0.0224 1.4125 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4876 --- 1.3373 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0696 --- 0.0752 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4125 0.0413 1.4334 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3373 --- 1.3509 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0752 --- 0.0826 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4334 0.0232 1.5417 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3509 --- 1.4654 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0826 --- 0.0763 0.0000 8. C t 0.0000 0.0000 1.2320 0.0000 0.0000 0.0000 1.5417 0.0643 0.9649 c 0.0000 0.0000 1.1415 0.0000 0.0000 0.0000 1.4654 --- 0.7009 i 0.0000 0.0000 0.0905 0.0000 0.0000 0.0000 0.0763 --- 0.2639 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9649 0.0102 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7009 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2639 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9758 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7030 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2729 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2648 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7052 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2721 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9597 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2680 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.8877 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8521 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0356 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. Br t 0.9286 0.0000 0.0000 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9085 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0201 0.0000 0.0000 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.8877 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8521 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.9328 0.0429 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6678 0.0155 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2650 0.0274 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9597 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2680 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 1.4904 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.4102 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0802 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4904 0.0067 1.4808 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4102 --- 1.4423 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0802 --- 0.0385 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4808 0.0068 1.5066 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4423 --- 1.4600 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0385 --- 0.0466 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5066 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4600 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5086 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4676 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0409 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4554 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3751 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0803 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9635 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7138 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2497 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7092 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2503 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9551 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7076 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2476 0.0000 0.0000 26. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0631 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0618 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9286 0.9417 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9085 0.6339 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.3078 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 1.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0631 0.0000 c 0.0000 1.3751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 i 0.0000 0.0803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0618 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9551 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7076 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2476 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7092 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2503 0.0000 0.0000 0.0000 18. C t 1.5086 0.0000 0.0000 0.0000 0.9635 0.0000 0.0000 0.0000 0.0000 c 1.4676 0.0000 0.0000 0.0000 0.7138 0.0000 0.0000 0.0000 0.0000 i 0.0409 0.0000 0.0000 0.0000 0.2497 0.0000 0.0000 0.0000 0.0000 19. C t 0.0209 1.4882 0.0000 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4578 0.0000 0.7172 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0304 0.0000 0.2532 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 1.4882 0.0011 0.9520 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 c 1.4578 --- 0.7033 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 i 0.0304 --- 0.2488 0.0000 0.0000 0.0000 0.0179 0.0000 0.0000 21. H t 0.0000 0.9520 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7033 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2488 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9704 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7172 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2532 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 0.0101 0.0000 0.0000 c 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0179 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.9535 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9370 3.4032 0.5338 7.9169 2. C 3.5858 2.9738 0.6119 7.4345 3. C 3.8963 3.5626 0.3337 7.8769 4. C 3.7673 3.3193 0.4479 7.6566 5. C 3.9470 3.5301 0.4169 7.9386 6. C 3.8079 3.3853 0.4226 7.6982 7. C 3.9509 3.5193 0.4317 7.9483 8. C 3.7385 3.3078 0.4307 7.6057 9. H 0.9649 0.7009 0.2639 1.9501 10. H 0.9758 0.7030 0.2729 1.9725 11. H 0.9619 0.6971 0.2648 1.9418 12. H 0.9773 0.7052 0.2721 1.9733 13. H 0.9597 0.6918 0.2680 1.9584 14. H 0.9328 0.6678 0.2650 1.8906 15. C 3.9395 3.6543 0.2853 7.9289 16. C 3.9264 3.5601 0.3662 7.8660 17. C 3.9469 3.6115 0.3354 7.9074 18. C 3.9786 3.6415 0.3371 7.9742 19. C 3.9672 3.6427 0.3245 7.9761 20. C 3.9188 3.5413 0.3774 7.8397 21. H 0.9520 0.7033 0.2488 1.9370 22. H 0.9704 0.7172 0.2532 1.9604 23. H 0.9635 0.7138 0.2497 1.9599 24. H 0.9595 0.7092 0.2503 1.9512 25. H 0.9783 0.7128 0.2655 1.9769 26. Br 1.0088 0.9104 0.0984 7.9246 27. H 0.9417 0.6339 0.3078 1.8899 $NRTSTR STR ! Wgt=3.01%; rhoNL=3.18234; D(0)=0.10981 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.96%; rhoNL=3.04810; D(0)=0.10747 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.95%; rhoNL=3.08342; D(0)=0.10809 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.91%; rhoNL=3.19914; D(0)=0.11010 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.86%; rhoNL=3.06490; D(0)=0.10776 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.86%; rhoNL=2.93215; D(0)=0.10541 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.85%; rhoNL=3.10023; D(0)=0.10838 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.76%; rhoNL=2.94896; D(0)=0.10571 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.32%; rhoNL=5.49011; D(0)=0.14422 LONE 2 1 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 16 17 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 S 20 25 END END STR ! Wgt=2.20%; rhoNL=3.80729; D(0)=0.12011 LONE 26 3 END BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.12%; rhoNL=4.75975; D(0)=0.13429 LONE 26 4 END BOND D 1 2 S 1 15 S 1 27 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.10%; rhoNL=3.82409; D(0)=0.12037 LONE 26 3 END BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=2.00%; rhoNL=4.51070; D(0)=0.13073 LONE 2 1 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 END END STR ! Wgt=1.97%; rhoNL=4.17682; D(0)=0.12580 LONE 8 1 26 3 END BOND S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.95%; rhoNL=3.66621; D(0)=0.11786 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.90%; rhoNL=5.62671; D(0)=0.14600 LONE 26 3 END BOND D 1 2 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 15 16 S 15 20 S 16 25 T 17 18 S 17 24 S 18 19 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.82%; rhoNL=5.91492; D(0)=0.14970 LONE 3 1 4 1 26 2 END BOND D 1 2 S 1 26 S 1 27 S 2 14 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 15 26 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.74%; rhoNL=3.66413; D(0)=0.11783 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.47%; rhoNL=3.15173; D(0)=0.10928 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.37%; rhoNL=3.16854; D(0)=0.10957 LONE 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.32%; rhoNL=4.13515; D(0)=0.12517 LONE 26 3 END BOND D 1 2 S 1 15 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.31%; rhoNL=5.06173; D(0)=0.13848 LONE 19 1 26 3 END BOND S 1 2 S 1 26 S 1 27 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 T 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 22 S 20 21 END END STR ! Wgt=1.29%; rhoNL=5.40405; D(0)=0.14309 LONE 2 1 26 3 END BOND S 1 2 D 1 15 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.28%; rhoNL=4.02396; D(0)=0.12347 LONE 26 2 END BOND D 1 2 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 15 26 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.20%; rhoNL=4.40986; D(0)=0.12926 LONE 13 1 26 2 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.19%; rhoNL=6.85052; D(0)=0.16110 LONE 24 1 26 3 END BOND D 1 2 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 15 16 S 15 20 S 16 25 T 17 18 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.16%; rhoNL=5.08632; D(0)=0.13882 LONE 14 1 26 3 END BOND D 1 2 S 1 15 S 1 27 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.10%; rhoNL=4.18745; D(0)=0.12596 LONE 4 1 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.03%; rhoNL=5.03661; D(0)=0.13814 LONE 15 1 26 3 END BOND D 1 2 S 1 26 S 1 27 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.00%; rhoNL=4.20425; D(0)=0.12621 LONE 4 1 26 3 END BOND S 1 2 S 1 15 S 1 26 S 1 27 D 2 3 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END $END NBO analysis completed in 301.41 CPU seconds (304 wall seconds) Maximum scratch memory used by NBO was 63356947 words (483.38 MB) Maximum scratch memory used by G16NBO was 115014 words (0.88 MB) Opening RunExU unformatted file "/scratch/webmo-13362/515499/Gau-17878.EUF" Read unf file /scratch/webmo-13362/515499/Gau-17878.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O sol NAtoms= 27 NBasis= 264 NBsUse= 264 ICharg= 1 Multip= 1 NE= 130 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 27 LenBuf= 4000 NRI=1 N= 27 Recovered energy= -3112.21308810 dipole= 2.374747737354 -1.993526136727 -0.888017338929 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\11-Se p-2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,S olvent=Water) Geom=Connectivity\\C14H12Br(+1) cis/trans-stilbene bromo nium opened cation (H2O solvent)\\1,1\C\C,1,1.482776898\C,2,1.39377023 9,1,135.6380975\C,3,1.434998945,2,125.6459618,1,-5.77218117,0\C,4,1.37 853781,3,119.8023161,2,179.2668244,0\C,5,1.407191348,4,120.186271,3,0. 65113373,0\C,6,1.403392542,5,121.3895141,4,-0.24515194,0\C,3,1.4375766 43,4,118.6516696,5,-0.61541497,0\H,8,1.085175701,3,118.8942395,4,179.9 117064,0\H,7,1.084100802,8,120.5108599,3,-179.9485351,0\H,6,1.08579906 7,7,119.3919256,8,-179.9796228,0\H,5,1.08426283,6,119.8004855,7,-179.7 124514,0\H,4,1.080815809,3,120.0138744,8,178.6436747,0\H,2,1.090210184 ,1,109.6424757,3,174.9286174,0\C,1,1.524586925,2,104.26969,3,-99.76269 399,0\C,15,1.404153083,1,120.8832931,2,70.69245686,0\C,16,1.392406235, 15,119.8506385,1,-179.4959348,0\C,17,1.398171627,16,120.0860689,15,0.8 9910477,0\C,18,1.398047734,17,120.1293123,16,-0.23012122,0\C,19,1.3935 61002,18,120.1119799,17,0.05436919,0\H,20,1.086120997,19,120.1404282,1 8,-179.6435898,0\H,19,1.085650364,18,120.2328176,17,-179.5436865,0\H,1 8,1.085884688,17,119.9356226,16,179.8013511,0\H,17,1.085544614,16,119. 6877638,15,-179.2482549,0\H,16,1.085585206,15,120.2901934,20,179.98099 76,0\Br,1,1.978787672,2,118.5080161,3,26.39942476,0\H,1,1.090185629,2, 108.0688348,3,143.9315473,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-31 12.2130881\RMSD=5.258e-09\Dipole=-0.4249844,-0.0053282,3.1971093\Quadr upole=1.0212738,-10.085366,9.0640922,-2.5582074,10.7284337,-7.8262621\ PG=C01 [X(C14H12Br1)]\\@ The archive entry for this job was punched. IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 1 hours 7 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 3.3 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 11 06:18:47 2020.